8437 lines
355 KiB
Plaintext
8437 lines
355 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
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 17:25:56 2019
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Host name : nazare078.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-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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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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||
.FREEZE
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||
1 0
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
|
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BASIS
|
||
cc-pVTZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
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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 2.500
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||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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|
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.31400996 Isotope 1
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||
1 : 0.00000000 0.00000000 2.18599004 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
|
||
@ 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
|
||
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
|
||
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
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
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 -0.3140099553
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
|
||
|
||
|
||
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 : 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.542324 0.000000 1.000000 0.000000
|
||
IC 1.542324 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 327673.72 MHz ( 10.930019 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360
|
||
|
||
|
||
|
||
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
|
||
-2.492609 -0.579178 -0.165884 -0.066328
|
||
|
||
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 17:25:56 2019
|
||
Host name : nazare078.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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 )
|
||
@ 1 -7.93648239560 6.87D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.951533
|
||
@ MULPOP Li 0.63; H -0.63;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97020142484 1.43D-01 -3.37D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.977347
|
||
@ MULPOP Li 0.39; H -0.39;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.97282735821 2.43D-02 -2.63D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.981372
|
||
@ MULPOP Li 0.30; H -0.30;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.97296377391 4.27D-03 -1.36D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.981728
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.97297164548 9.55D-04 -7.87D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.981726
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.97297215658 2.35D-04 -5.11D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.981741
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.97297219071 2.83D-05 -3.41D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.981747
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.97297219108 2.09D-06 -3.71D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.981748
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.97297219108 3.50D-07 -1.37D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.972972191084 3.50D-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 -2.42471768 -0.31492066 0.00349288 0.06966297 0.10633925
|
||
0.20064234 0.23260011 0.27687836 0.38851428 0.46009474
|
||
0.61198871 0.72995615 0.78379270 0.83242545 0.95865536
|
||
1.22158004 1.33244744 1.77190487 2.87624310 3.73736180
|
||
3.99028577 4.67137417
|
||
|
||
2 B1 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
|
||
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
|
||
4.50970094
|
||
|
||
3 B2 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
|
||
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
|
||
4.50970094
|
||
|
||
4 A2 0.23260011 0.72995615 0.78379270 3.73736180
|
||
|
||
E(LUMO) : 0.00349288 au (symmetry 1)
|
||
- E(HOMO) : -0.31492066 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31841354 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.173 0.022
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.972972191084
|
||
@ Nuclear repulsion: 1.200000000000
|
||
@ Electronic energy: -9.172972191084
|
||
|
||
@ Final gradient norm: 0.000000349715
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 2019
|
||
Host name : nazare078.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 0.9924 -0.0107 -0.0263 0.0095 0.0554 0.0825 0.0000
|
||
2 Li :s -0.0283 0.8052 0.1665 -0.0237 0.9230 0.7233 0.0000
|
||
3 Li :s -0.0167 -0.1401 -0.3781 0.7387 1.1358 0.4087 -0.0000
|
||
4 Li :s 0.0136 -0.3270 1.0857 -0.8100 -2.9153 -1.0259 -0.0000
|
||
5 Li :pz -0.1340 0.8299 -0.3541 0.1788 -0.5790 -0.2884 0.0000
|
||
6 Li :pz 0.0660 -0.3496 0.1103 1.2829 -0.4350 1.0516 0.0000
|
||
7 Li :pz 0.0521 -0.3090 -0.3906 -1.4818 0.5856 -0.3485 -0.0000
|
||
8 Li :dxx 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 0.1223
|
||
9 Li :dyy 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 -0.1223
|
||
10 Li :dzz -0.0060 0.0167 0.0203 -0.0509 -0.1098 0.0581 -0.0000
|
||
11 Li :dxx 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 -0.5824
|
||
12 Li :dyy 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 0.5824
|
||
13 Li :dzz 0.0027 -0.0092 -0.0183 0.2440 0.3901 -0.5036 0.0000
|
||
14 Li :fxxz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 0.0234
|
||
15 Li :fyyz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 -0.0234
|
||
16 Li :fzzz 0.0001 -0.0002 0.0000 -0.0193 0.0065 -0.0589 0.0000
|
||
17 H :s 0.0032 0.7681 -0.1138 0.1227 0.0034 -0.2913 0.0000
|
||
18 H :s 0.0338 -0.1204 0.0032 0.1380 0.0848 0.1260 -0.0000
|
||
19 H :s 0.0078 -0.0096 -0.0780 -0.7332 0.0969 0.1335 -0.0000
|
||
21 H :pz -0.0094 -0.0096 0.0034 -0.0200 -0.0565 0.0808 0.0000
|
||
24 H :dzz -0.0005 0.0033 0.0002 -0.0048 0.0003 -0.0165 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0101 0.1229 0.0586 0.1475 0.0000
|
||
2 Li :s 0.0370 -0.5108 -0.1550 0.3813 0.0000
|
||
3 Li :s 3.9691 1.3240 -5.0527 1.7735 -0.0000
|
||
4 Li :s -0.3764 -1.8186 -0.3944 -0.5098 -0.0000
|
||
5 Li :pz -0.9015 0.8413 -3.8431 0.5143 -0.0000
|
||
6 Li :pz 4.9130 -0.2265 -0.3636 1.2912 -0.0000
|
||
7 Li :pz -0.6611 -0.2546 1.5179 -0.4406 -0.0000
|
||
8 Li :dxx 0.0651 -0.1440 -0.1268 -0.4361 0.6080
|
||
9 Li :dyy 0.0651 -0.1440 -0.1268 -0.4361 -0.6080
|
||
10 Li :dzz -0.1480 -0.4575 0.0322 0.4207 -0.0000
|
||
11 Li :dxx -0.3150 0.6089 0.5472 0.2504 -0.3913
|
||
12 Li :dyy -0.3150 0.6089 0.5472 0.2504 0.3913
|
||
13 Li :dzz 1.3789 1.1357 -1.1053 0.0313 -0.0000
|
||
14 Li :fxxz -0.0237 0.1193 -0.2633 -0.0317 -0.2781
|
||
15 Li :fyyz -0.0237 0.1193 -0.2633 -0.0317 0.2781
|
||
16 Li :fzzz -0.0007 0.0670 -0.2376 -0.0814 -0.0000
|
||
17 H :s -0.5813 -0.3105 0.3452 0.0263 -0.0000
|
||
18 H :s 0.8489 0.6083 -1.0361 1.0594 -0.0000
|
||
19 H :s -5.7795 -1.4838 8.0159 -3.0292 0.0000
|
||
20 H :pz 0.0027 0.0154 0.0327 -0.0253 0.0000
|
||
21 H :pz -0.0073 -0.1536 -0.0005 0.2600 -0.0000
|
||
22 H :dxx -0.0275 -0.0134 0.0411 -0.0481 0.0038
|
||
23 H :dyy -0.0275 -0.0134 0.0411 -0.0481 -0.0038
|
||
24 H :dzz -0.0279 -0.0116 0.0292 -0.0567 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 0.0000
|
||
2 Li :px -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
|
||
3 Li :px 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 -0.0000
|
||
4 Li :dxz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
|
||
5 Li :dxz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
|
||
6 Li :fxxx 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
|
||
7 Li :fxyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
|
||
8 Li :fxzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
|
||
9 H :px 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 -0.0000
|
||
10 H :px 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
|
||
11 H :dxz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.7580 -2.6135 1.3837
|
||
2 Li :px 1.5338 1.5252 -0.7007
|
||
3 Li :px 2.6308 0.9669 -0.5355
|
||
4 Li :dxz 0.0879 -1.2473 0.3388
|
||
5 Li :dxz -0.0017 0.1256 -0.2019
|
||
6 Li :fxxx 0.4275 0.0915 -0.0500
|
||
7 Li :fxyy 0.4275 0.0915 -0.0500
|
||
8 Li :fxzz 0.4664 -0.6228 0.0092
|
||
9 H :px 0.0102 -0.1413 -0.3870
|
||
10 H :px -0.1309 2.0811 0.0028
|
||
11 H :dxz 0.0024 -0.0095 0.9824
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 -0.0000
|
||
2 Li :py -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
|
||
3 Li :py 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 0.0000
|
||
4 Li :dyz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
|
||
5 Li :dyz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
|
||
6 Li :fxxy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
|
||
7 Li :fyyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
|
||
8 Li :fyzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
|
||
9 H :py 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 0.0000
|
||
10 H :py 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
|
||
11 H :dyz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 -0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.7580 -2.6135 1.3837
|
||
2 Li :py 1.5338 1.5252 -0.7007
|
||
3 Li :py 2.6308 0.9669 -0.5355
|
||
4 Li :dyz 0.0879 -1.2473 0.3388
|
||
5 Li :dyz -0.0017 0.1256 -0.2019
|
||
6 Li :fxxy 0.4275 0.0915 -0.0500
|
||
7 Li :fyyy 0.4275 0.0915 -0.0500
|
||
8 Li :fyzz 0.4664 -0.6228 0.0092
|
||
9 H :py 0.0102 -0.1413 -0.3870
|
||
10 H :py -0.1309 2.0811 0.0028
|
||
11 H :dyz 0.0024 -0.0095 0.9824
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2446 -1.2161 -0.8015 -0.1525
|
||
2 Li :dxy 1.1649 0.7827 0.4588 0.0483
|
||
3 Li :fxyz -0.0468 0.5561 -0.8342 -0.1948
|
||
4 H :dxy 0.0033 -0.0076 0.0170 1.0296
|
||
|
||
Total CPU time used in SIRIUS : 0.23 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4247
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0010742186269734
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0010717251948069
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0011433491463677
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0011464528811906
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0011452223654995
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0011456653552049
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0011457089950717
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0011457003303974
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.001145700330
|
||
Final 2-norm of the CC vector function: 1.59740721D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
|
||
Total MP2 energy: -8.0010742186
|
||
|
||
Total CC2 energy: -8.0011457003
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1535495065 4.1782946167
|
||
2 0.2478440705 6.7441802264
|
||
3 0.2694529360 7.3321873689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.847596193829124
|
||
@@ 1 2 -7.753301629836906
|
||
@@ 1 3 -7.731692764295729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2082 %
|
||
|
||
Double Excitation Contribution : 3.7918 %
|
||
|
||
||T1||/||T2|| : 5.0371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.900066 |
|
||
| 1 1 | 2 1 | 2 | | -0.200771 |
|
||
| 1 1 | 3 1 | 3 | | 0.308209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080080 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.100588 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.074940 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059625 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.064739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196172
|
||
|
||
Printed all double excitations greater than 0.038945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4108 %
|
||
|
||
Double Excitation Contribution : 3.5892 %
|
||
|
||
||T1||/||T2|| : 5.1828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.892178 |
|
||
| 1 1 | 3 1 | 3 | | 0.386469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055174 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092814 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.057480 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.055707 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.074711 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.057421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196378
|
||
|
||
Printed all double excitations greater than 0.037890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9394 %
|
||
|
||
Double Excitation Contribution : 4.0606 %
|
||
|
||
||T1||/||T2|| : 4.8607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.375097 |
|
||
| 1 1 | 2 1 | 2 | | -0.324281 |
|
||
| 1 1 | 3 1 | 3 | | 0.825694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042577 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085778 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081961 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.068611 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.063027 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.063860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195897
|
||
|
||
Printed all double excitations greater than 0.040302
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1352506040 3.6803561500
|
||
2 0.2236441965 6.0856681577
|
||
3 0.2681056152 7.2955249052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.865895096333712
|
||
@@ 1 2 -7.777501503814644
|
||
@@ 1 3 -7.733040085088583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5000 %
|
||
|
||
||T1||/||T2|| : 14.1067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.853705 |
|
||
| 1 1 | 2 1 | 2 | | -0.358285 |
|
||
| 1 1 | 3 1 | 3 | | 0.241599 |
|
||
| 1 1 | 4 1 | 4 | | 0.220308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027445 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029577 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025763 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014218 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199499
|
||
|
||
|
||
Printed all double excitations greater than 0.014142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6760 %
|
||
|
||
||T1||/||T2|| : 12.1216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.285034 |
|
||
| 1 1 | 2 1 | 2 | | 0.792800 |
|
||
| 1 1 | 3 1 | 3 | | 0.419979 |
|
||
| 1 1 | 6 1 | 6 | | -0.249251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045616 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017842 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021194 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025321 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0139 %
|
||
|
||
||T1||/||T2|| : 9.8806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.408478 |
|
||
| 1 1 | 2 1 | 2 | | -0.264004 |
|
||
| 1 1 | 3 1 | 3 | | 0.827851 |
|
||
| 1 1 | 4 1 | 4 | | 0.207809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042196 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030274 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025163 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022495 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041767 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.033057 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028608 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1894572340 5.1553935851
|
||
2 0.2748643422 7.4794392205
|
||
3 0.3530614751 9.6072914497
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.811688466354276
|
||
@@ 2 2 -7.726281358156440
|
||
@@ 2 3 -7.648084225192120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5582 %
|
||
|
||
Double Excitation Contribution : 4.4418 %
|
||
|
||
||T1||/||T2|| : 4.6383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.825980 |
|
||
| 2 1 | 2 1 | 2 | | -0.496722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079410 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088436 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.074044 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.062264 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.063394 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048726 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043944 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195508
|
||
|
||
Printed all double excitations greater than 0.042151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7229 %
|
||
|
||
Double Excitation Contribution : 4.2771 %
|
||
|
||
||T1||/||T2|| : 4.7308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.515738 |
|
||
| 2 1 | 2 1 | 2 | | 0.805034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050367 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069396 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049290 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069501 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.076194 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071897 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.056279 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.066050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195676
|
||
|
||
Printed all double excitations greater than 0.041363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2236 %
|
||
|
||
Double Excitation Contribution : 3.7764 %
|
||
|
||
||T1||/||T2|| : 5.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061658 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084097 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066490 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.082551 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042857 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.068173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697831189 4.6200336813
|
||
2 0.2657793404 7.2322237459
|
||
3 0.3318835545 9.0310109135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.831362581410257
|
||
@@ 2 2 -7.735366359960353
|
||
@@ 2 3 -7.669262145866130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5492 %
|
||
|
||
||T1||/||T2|| : 13.4571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.739255 |
|
||
| 2 1 | 2 1 | 2 | | -0.580960 |
|
||
| 2 1 | 3 1 | 3 | | 0.279196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024356 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031132 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023904 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.024754 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025354 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016041 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9800 %
|
||
|
||
||T1||/||T2|| : 10.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.657172 |
|
||
| 2 1 | 2 1 | 2 | | 0.678802 |
|
||
| 2 1 | 3 1 | 3 | | -0.220061 |
|
||
| 2 1 | 4 1 | 4 | | 0.205076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032388 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040586 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029676 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031132 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027204 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025985 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031592 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.022103 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022219 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.021879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7318 %
|
||
|
||
||T1||/||T2|| : 11.6471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.355490 |
|
||
| 2 1 | 3 1 | 3 | | 0.916631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021285 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.018942 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018241 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033052 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035725 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.028985 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.023900 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1894572340 5.1553935851
|
||
2 0.2748643422 7.4794392205
|
||
3 0.3530614751 9.6072914497
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.811688466354278
|
||
@@ 3 2 -7.726281358156441
|
||
@@ 3 3 -7.648084225192120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5582 %
|
||
|
||
Double Excitation Contribution : 4.4418 %
|
||
|
||
||T1||/||T2|| : 4.6383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.825980 |
|
||
| 3 1 | 2 1 | 2 | | -0.496722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079410 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088436 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.074044 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.062264 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.063394 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048726 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043944 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195508
|
||
|
||
Printed all double excitations greater than 0.042151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7229 %
|
||
|
||
Double Excitation Contribution : 4.2771 %
|
||
|
||
||T1||/||T2|| : 4.7308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.515738 |
|
||
| 3 1 | 2 1 | 2 | | 0.805034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050367 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069396 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049290 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069501 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.076194 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071897 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.056279 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.066050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195676
|
||
|
||
Printed all double excitations greater than 0.041363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2236 %
|
||
|
||
Double Excitation Contribution : 3.7764 %
|
||
|
||
||T1||/||T2|| : 5.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061658 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084097 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066490 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.082551 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042857 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.068173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697831189 4.6200336813
|
||
2 0.2657793404 7.2322237459
|
||
3 0.3318835545 9.0310109135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.831362581410257
|
||
@@ 3 2 -7.735366359960353
|
||
@@ 3 3 -7.669262145866130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5492 %
|
||
|
||
||T1||/||T2|| : 13.4571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.739255 |
|
||
| 3 1 | 2 1 | 2 | | -0.580960 |
|
||
| 3 1 | 3 1 | 3 | | 0.279196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024356 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031132 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023904 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.024754 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025354 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016041 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9800 %
|
||
|
||
||T1||/||T2|| : 10.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.657172 |
|
||
| 3 1 | 2 1 | 2 | | 0.678802 |
|
||
| 3 1 | 3 1 | 3 | | -0.220061 |
|
||
| 3 1 | 4 1 | 4 | | 0.205076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032388 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040586 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029676 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031132 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027204 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025985 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031592 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.022103 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022219 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.021879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7318 %
|
||
|
||
||T1||/||T2|| : 11.6471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.355490 |
|
||
| 3 1 | 3 1 | 3 | | 0.916631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021285 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.018942 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.018241 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033052 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035725 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.028985 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.023900 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3479566354 9.4683816956
|
||
2 0.7020341991 19.1033223198
|
||
3 0.7846523001 21.3514752084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.653189064881237
|
||
@@ 4 2 -7.299111501247898
|
||
@@ 4 3 -7.216493400259944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6075 %
|
||
|
||
Double Excitation Contribution : 4.3925 %
|
||
|
||
||T1||/||T2|| : 4.6654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.083575 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.093558 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.086909 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.068684 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.071450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.195558
|
||
|
||
Printed all double excitations greater than 0.041917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0604 %
|
||
|
||
Double Excitation Contribution : 99.9396 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.024051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.004915
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9532 %
|
||
|
||
Double Excitation Contribution : 48.0468 %
|
||
|
||
||T1||/||T2|| : 1.0399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.512703 |
|
||
| 4 1 | 3 1 | 3 | | 0.500469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.466738 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.466761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.144157
|
||
|
||
Printed all double excitations greater than 0.138632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.225
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3484822934 9.4826855748
|
||
2 0.7018181817 19.0974441889
|
||
3 0.7881279633 21.4460528159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.652663406978003
|
||
@@ 4 2 -7.299327518588886
|
||
@@ 4 3 -7.213017737034617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7754 %
|
||
|
||
||T1||/||T2|| : 11.3119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.991800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035350 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.042385 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.035188 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.033504 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.035785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0974 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 1 1 | 1 1 | (-) 1 | 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 : 21.4461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 14.7859 %
|
||
|
||
||T1||/||T2|| : 2.4007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.560650 |
|
||
| 4 1 | 3 1 | 3 | | -0.730341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.265974 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.265977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.184623
|
||
|
||
|
||
Printed all double excitations greater than 0.076905
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0011457003303974
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0065735563893359
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0091928173902183
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0092590834927435
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0092958305179458
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0092943769261939
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0092946795855156
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0092964220108129
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0092968120956254
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0092967112690303
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0092966682186386
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0092966610293992
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.009296661029
|
||
Final 2-norm of the CC vector function: 6.91462608D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
|
||
Total RSTAR energy: -8.0011457003
|
||
|
||
Total CCSD energy: -8.0092966610
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1450618622 3.9473340673
|
||
2 0.2399844675 6.5303095508
|
||
3 0.2637786387 7.1777818834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.864234798800708
|
||
@@ 1 2 -7.769312193483548
|
||
@@ 1 3 -7.745518022352840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3473 %
|
||
|
||
Double Excitation Contribution : 8.6527 %
|
||
|
||
||T1||/||T2|| : 3.2492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.872078 |
|
||
| 1 1 | 2 1 | 2 | | -0.207160 |
|
||
| 1 1 | 3 1 | 3 | | 0.303589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.191152
|
||
|
||
Printed all double excitations greater than 0.058831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0164 %
|
||
|
||
Double Excitation Contribution : 7.9836 %
|
||
|
||
||T1||/||T2|| : 3.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.862199 |
|
||
| 1 1 | 3 1 | 3 | | 0.393518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.191850
|
||
|
||
Printed all double excitations greater than 0.056510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1348 %
|
||
|
||
Double Excitation Contribution : 7.8652 %
|
||
|
||
||T1||/||T2|| : 3.4226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.382210 |
|
||
| 1 1 | 2 1 | 2 | | -0.326635 |
|
||
| 1 1 | 3 1 | 3 | | 0.797609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.191974
|
||
|
||
Printed all double excitations greater than 0.056090
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1323833221 3.6023334408
|
||
2 0.2202017134 5.9919934264
|
||
3 0.2624453439 7.1415010859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.876913338925730
|
||
@@ 1 2 -7.789094947653845
|
||
@@ 1 3 -7.746851317167436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
|
||
|
||
||T1||/||T2|| : 8.9349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.860702 |
|
||
| 1 1 | 2 1 | 2 | | -0.335045 |
|
||
| 1 1 | 3 1 | 3 | | 0.257539 |
|
||
| 1 1 | 4 1 | 4 | | 0.206512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
|
||
|
||
||T1||/||T2|| : 8.0042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.231021 |
|
||
| 1 1 | 2 1 | 2 | | 0.807078 |
|
||
| 1 1 | 3 1 | 3 | | 0.422212 |
|
||
| 1 1 | 6 1 | 6 | | -0.244339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0930 %
|
||
|
||
||T1||/||T2|| : 6.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.412657 |
|
||
| 1 1 | 2 1 | 2 | | -0.283156 |
|
||
| 1 1 | 3 1 | 3 | | 0.815877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1811626823 4.9296873531
|
||
2 0.2684419046 7.3046758038
|
||
3 0.3439116741 9.3583126970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.828133978709478
|
||
@@ 2 2 -7.740854756442528
|
||
@@ 2 3 -7.665384986975877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.794883 |
|
||
| 2 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.525431 |
|
||
| 2 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.938309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1647645515 4.4834715160
|
||
2 0.2607760689 7.0960778045
|
||
3 0.3255292284 8.8581009046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.844532109493627
|
||
@@ 2 2 -7.748520592098131
|
||
@@ 2 3 -7.683767432663939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.740958 |
|
||
| 2 1 | 2 1 | 2 | | -0.577231 |
|
||
| 2 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.645410 |
|
||
| 2 1 | 2 1 | 2 | | 0.685960 |
|
||
| 2 1 | 3 1 | 3 | | -0.207365 |
|
||
| 2 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
|
||
|
||
||T1||/||T2|| : 7.2244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.328329 |
|
||
| 2 1 | 3 1 | 3 | | 0.920682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1811626823 4.9296873531
|
||
2 0.2684419046 7.3046758038
|
||
3 0.3439116741 9.3583126970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.828133978709479
|
||
@@ 3 2 -7.740854756442529
|
||
@@ 3 3 -7.665384986975877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.794883 |
|
||
| 3 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.525431 |
|
||
| 3 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.938309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1647645515 4.4834715160
|
||
2 0.2607760689 7.0960778045
|
||
3 0.3255292284 8.8581009046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.844532109493628
|
||
@@ 3 2 -7.748520592098131
|
||
@@ 3 3 -7.683767432663940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.740958 |
|
||
| 3 1 | 2 1 | 2 | | -0.577231 |
|
||
| 3 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.645410 |
|
||
| 3 1 | 2 1 | 2 | | 0.685960 |
|
||
| 3 1 | 3 1 | 3 | | -0.207365 |
|
||
| 3 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
|
||
|
||
||T1||/||T2|| : 7.2244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.328329 |
|
||
| 3 1 | 3 1 | 3 | | 0.920682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3401494814 9.2559382283
|
||
2 0.5891517977 16.0316359246
|
||
3 0.7116438140 19.3648132440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669147179589771
|
||
@@ 4 2 -7.420144863350240
|
||
@@ 4 3 -7.297652847005867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1491 %
|
||
|
||
Double Excitation Contribution : 8.8509 %
|
||
|
||
||T1||/||T2|| : 3.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.190944
|
||
|
||
Printed all double excitations greater than 0.059501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0540 %
|
||
|
||
Double Excitation Contribution : 97.9460 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.043562 |
|
||
| 4 1 | 3 1 | 3 | | -0.133686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8898
|
||
|
||
Printed all single excitations greater than 0.028663
|
||
|
||
Printed all double excitations greater than 0.197935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1760 %
|
||
|
||
Double Excitation Contribution : 93.8240 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.089674 |
|
||
| 4 1 | 3 1 | 3 | | 0.228737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8158
|
||
|
||
Printed all single excitations greater than 0.049703
|
||
|
||
Printed all double excitations greater than 0.193726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3400444072 9.2530790115
|
||
2 0.5812940156 15.8178147965
|
||
3 0.6957847087 18.9332650357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669252253876013
|
||
@@ 4 2 -7.428002645464580
|
||
@@ 4 3 -7.313511952336113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
|
||
|
||
||T1||/||T2|| : 6.8487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197902
|
||
|
||
|
||
Printed all double excitations greater than 0.028896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8178 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 1 1 | 1 1 | (-) 1 | -0.348376 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9061
|
||
|
||
|
||
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 : 18.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.2582 %
|
||
|
||
||T1||/||T2|| : 0.0864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.019360 |
|
||
| 4 1 | 2 1 | 2 | | 0.060372 |
|
||
| 4 1 | 3 1 | 3 | | 0.058272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.017225
|
||
|
||
|
||
Printed all double excitations greater than 0.199257
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0092966610293992
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0092966681923237
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.009296668192
|
||
Final 2-norm of the CC vector function: 2.19329706D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
|
||
Total RSTAR energy: -8.0092966610
|
||
|
||
Total CC3 energy: -8.0092966682
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.263779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1450618719 3.9473343316
|
||
2 0.2399844666 6.5303095245
|
||
3 0.2637786415 7.1777819593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.864234796250163
|
||
@@ 1 2 -7.769312201613920
|
||
@@ 1 3 -7.745518026726461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3473 %
|
||
|
||
Double Excitation Contribution : 8.6527 %
|
||
|
||
||T1||/||T2|| : 3.2492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.872078 |
|
||
| 1 1 | 2 1 | 2 | | -0.207160 |
|
||
| 1 1 | 3 1 | 3 | | 0.303589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.191152
|
||
|
||
Printed all double excitations greater than 0.058831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0164 %
|
||
|
||
Double Excitation Contribution : 7.9836 %
|
||
|
||
||T1||/||T2|| : 3.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.862199 |
|
||
| 1 1 | 3 1 | 3 | | 0.393518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.191850
|
||
|
||
Printed all double excitations greater than 0.056510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1348 %
|
||
|
||
Double Excitation Contribution : 7.8652 %
|
||
|
||
||T1||/||T2|| : 3.4226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.382210 |
|
||
| 1 1 | 2 1 | 2 | | -0.326635 |
|
||
| 1 1 | 3 1 | 3 | | 0.797609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.191974
|
||
|
||
Printed all double excitations greater than 0.056090
|
||
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= 0.263779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145062 3.947334
|
||
2 0.239984 6.530310
|
||
3 0.263779 7.177782
|
||
|
||
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 -7.745518026726461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3473 %
|
||
|
||
Double Excitation Contribution : 8.6527 %
|
||
|
||
||T1||/||T2|| : 3.2492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.872078 |
|
||
| 1 1 | 2 1 | 2 | | -0.207160 |
|
||
| 1 1 | 3 1 | 3 | | 0.303589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.191152
|
||
|
||
Printed all double excitations greater than 0.058831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0164 %
|
||
|
||
Double Excitation Contribution : 7.9836 %
|
||
|
||
||T1||/||T2|| : 3.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.862199 |
|
||
| 1 1 | 3 1 | 3 | | 0.393518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.191850
|
||
|
||
Printed all double excitations greater than 0.056510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1348 %
|
||
|
||
Double Excitation Contribution : 7.8652 %
|
||
|
||
||T1||/||T2|| : 3.4226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.382210 |
|
||
| 1 1 | 2 1 | 2 | | -0.326635 |
|
||
| 1 1 | 3 1 | 3 | | 0.797609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091797 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105400 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.096188 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.095252 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.107689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.191974
|
||
|
||
Printed all double excitations greater than 0.056090
|
||
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= 0.239984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145062 3.947334
|
||
2 0.239984 6.530310
|
||
|
||
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 -7.769312201613920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3473 %
|
||
|
||
Double Excitation Contribution : 8.6527 %
|
||
|
||
||T1||/||T2|| : 3.2492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.872078 |
|
||
| 1 1 | 2 1 | 2 | | -0.207160 |
|
||
| 1 1 | 3 1 | 3 | | 0.303589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.191152
|
||
|
||
Printed all double excitations greater than 0.058831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0164 %
|
||
|
||
Double Excitation Contribution : 7.9836 %
|
||
|
||
||T1||/||T2|| : 3.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.862199 |
|
||
| 1 1 | 3 1 | 3 | | 0.393518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079031 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116863 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.060642 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090573 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.122724 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.105399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.191850
|
||
|
||
Printed all double excitations greater than 0.056510
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145062 3.947334
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.864234796250162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3473 %
|
||
|
||
Double Excitation Contribution : 8.6527 %
|
||
|
||
||T1||/||T2|| : 3.2492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.872078 |
|
||
| 1 1 | 2 1 | 2 | | -0.207160 |
|
||
| 1 1 | 3 1 | 3 | | 0.303589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095814 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.137183 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117118 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.103001 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.116292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.191152
|
||
|
||
Printed all double excitations greater than 0.058831
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.262445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1323833179 3.6023333266
|
||
2 0.2202017219 5.9919936588
|
||
3 0.2624453469 7.1415011673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.876913350282120
|
||
@@ 1 2 -7.789094946272955
|
||
@@ 1 3 -7.746851321338899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
|
||
|
||
||T1||/||T2|| : 8.9349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.860702 |
|
||
| 1 1 | 2 1 | 2 | | -0.335045 |
|
||
| 1 1 | 3 1 | 3 | | 0.257539 |
|
||
| 1 1 | 4 1 | 4 | | 0.206512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
|
||
|
||
||T1||/||T2|| : 8.0042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.231021 |
|
||
| 1 1 | 2 1 | 2 | | 0.807078 |
|
||
| 1 1 | 3 1 | 3 | | 0.422212 |
|
||
| 1 1 | 6 1 | 6 | | -0.244339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0930 %
|
||
|
||
||T1||/||T2|| : 6.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.412657 |
|
||
| 1 1 | 2 1 | 2 | | -0.283156 |
|
||
| 1 1 | 3 1 | 3 | | 0.815877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
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= 0.262445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132383 3.602333
|
||
2 0.220202 5.991994
|
||
3 0.262445 7.141501
|
||
|
||
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 -7.746851321338900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
|
||
|
||
||T1||/||T2|| : 8.9349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.860702 |
|
||
| 1 1 | 2 1 | 2 | | -0.335045 |
|
||
| 1 1 | 3 1 | 3 | | 0.257539 |
|
||
| 1 1 | 4 1 | 4 | | 0.206512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
|
||
|
||
||T1||/||T2|| : 8.0042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.231021 |
|
||
| 1 1 | 2 1 | 2 | | 0.807078 |
|
||
| 1 1 | 3 1 | 3 | | 0.422212 |
|
||
| 1 1 | 6 1 | 6 | | -0.244339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0930 %
|
||
|
||
||T1||/||T2|| : 6.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.412657 |
|
||
| 1 1 | 2 1 | 2 | | -0.283156 |
|
||
| 1 1 | 3 1 | 3 | | 0.815877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045666 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042287 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033309 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031498 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030498 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053861 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.048085 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.047389 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
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= 0.220202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132383 3.602333
|
||
2 0.220202 5.991994
|
||
|
||
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 -7.789094946272956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
|
||
|
||
||T1||/||T2|| : 8.9349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.860702 |
|
||
| 1 1 | 2 1 | 2 | | -0.335045 |
|
||
| 1 1 | 3 1 | 3 | | 0.257539 |
|
||
| 1 1 | 4 1 | 4 | | 0.206512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5369 %
|
||
|
||
||T1||/||T2|| : 8.0042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.231021 |
|
||
| 1 1 | 2 1 | 2 | | 0.807078 |
|
||
| 1 1 | 3 1 | 3 | | 0.422212 |
|
||
| 1 1 | 6 1 | 6 | | -0.244339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058347 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025972 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024886 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035023 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036219 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045924 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025242 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024794
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132383 3.602333
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.876913350282120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2371 %
|
||
|
||
||T1||/||T2|| : 8.9349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.860702 |
|
||
| 1 1 | 2 1 | 2 | | -0.335045 |
|
||
| 1 1 | 3 1 | 3 | | 0.257539 |
|
||
| 1 1 | 4 1 | 4 | | 0.206512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038291 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.041371 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042999 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.053360 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022245
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.343912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1811626844 4.9296874089
|
||
2 0.2684419066 7.3046758575
|
||
3 0.3439116752 9.3583127275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.828133983822129
|
||
@@ 2 2 -7.740854761630362
|
||
@@ 2 3 -7.665384993016622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.794883 |
|
||
| 2 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.525431 |
|
||
| 2 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.938309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
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= 0.343912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181163 4.929687
|
||
2 0.268442 7.304676
|
||
3 0.343912 9.358313
|
||
|
||
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 -7.665384993016622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.794883 |
|
||
| 2 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.525431 |
|
||
| 2 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.938309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
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= 0.268442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181163 4.929687
|
||
2 0.268442 7.304676
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.740854761630361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.794883 |
|
||
| 2 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.525431 |
|
||
| 2 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181163 4.929687
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.828133983822129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.794883 |
|
||
| 2 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.325529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1647645549 4.4834716081
|
||
2 0.2607760719 7.0960778840
|
||
3 0.3255292330 8.8581010307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.844532113273294
|
||
@@ 2 2 -7.748520596338092
|
||
@@ 2 3 -7.683767435194470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.740958 |
|
||
| 2 1 | 2 1 | 2 | | -0.577231 |
|
||
| 2 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.645410 |
|
||
| 2 1 | 2 1 | 2 | | 0.685960 |
|
||
| 2 1 | 3 1 | 3 | | -0.207365 |
|
||
| 2 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
|
||
|
||
||T1||/||T2|| : 7.2244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.328329 |
|
||
| 2 1 | 3 1 | 3 | | 0.920682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
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= 0.325529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164765 4.483472
|
||
2 0.260776 7.096078
|
||
3 0.325529 8.858101
|
||
|
||
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 -7.683767435194471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.740958 |
|
||
| 2 1 | 2 1 | 2 | | -0.577231 |
|
||
| 2 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.645410 |
|
||
| 2 1 | 2 1 | 2 | | 0.685960 |
|
||
| 2 1 | 3 1 | 3 | | -0.207365 |
|
||
| 2 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
|
||
|
||
||T1||/||T2|| : 7.2244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.328329 |
|
||
| 2 1 | 3 1 | 3 | | 0.920682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
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= 0.260776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164765 4.483472
|
||
2 0.260776 7.096078
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.748520596338092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.740958 |
|
||
| 2 1 | 2 1 | 2 | | -0.577231 |
|
||
| 2 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.645410 |
|
||
| 2 1 | 2 1 | 2 | | 0.685960 |
|
||
| 2 1 | 3 1 | 3 | | -0.207365 |
|
||
| 2 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164765 4.483472
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.844532113273294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.740958 |
|
||
| 2 1 | 2 1 | 2 | | -0.577231 |
|
||
| 2 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.343912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1811626844 4.9296874089
|
||
2 0.2684419066 7.3046758575
|
||
3 0.3439116752 9.3583127275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.828133983822129
|
||
@@ 3 2 -7.740854761630361
|
||
@@ 3 3 -7.665384993016623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.794883 |
|
||
| 3 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.525431 |
|
||
| 3 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.938309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
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= 0.343912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181163 4.929687
|
||
2 0.268442 7.304676
|
||
3 0.343912 9.358313
|
||
|
||
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 -7.665384993016624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.794883 |
|
||
| 3 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.525431 |
|
||
| 3 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3534 %
|
||
|
||
Double Excitation Contribution : 8.6466 %
|
||
|
||
||T1||/||T2|| : 3.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.938309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093616 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.128321 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.105967 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.130972 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.122823 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.063585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.191158
|
||
|
||
Printed all double excitations greater than 0.058810
|
||
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= 0.268442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181163 4.929687
|
||
2 0.268442 7.304676
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.740854761630361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.794883 |
|
||
| 3 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.525431 |
|
||
| 3 1 | 2 1 | 2 | | 0.772694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075172 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071133 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067009 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.100193 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.099517 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.089229 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.106164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181163 4.929687
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.828133983822129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9124 %
|
||
|
||
Double Excitation Contribution : 9.0876 %
|
||
|
||
||T1||/||T2|| : 3.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.794883 |
|
||
| 3 1 | 2 1 | 2 | | -0.497836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092975 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110331 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.099041 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.097973 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.107539 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064795 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069845 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.071892 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.070454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190696
|
||
|
||
Printed all double excitations greater than 0.060291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.325529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1647645549 4.4834716081
|
||
2 0.2607760719 7.0960778840
|
||
3 0.3255292330 8.8581010307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.844532113273294
|
||
@@ 3 2 -7.748520596338091
|
||
@@ 3 3 -7.683767435194472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.740958 |
|
||
| 3 1 | 2 1 | 2 | | -0.577231 |
|
||
| 3 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.645410 |
|
||
| 3 1 | 2 1 | 2 | | 0.685960 |
|
||
| 3 1 | 3 1 | 3 | | -0.207365 |
|
||
| 3 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
|
||
|
||
||T1||/||T2|| : 7.2244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.328329 |
|
||
| 3 1 | 3 1 | 3 | | 0.920682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
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= 0.325529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164765 4.483472
|
||
2 0.260776 7.096078
|
||
3 0.325529 8.858101
|
||
|
||
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 -7.683767435194472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.740958 |
|
||
| 3 1 | 2 1 | 2 | | -0.577231 |
|
||
| 3 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.645410 |
|
||
| 3 1 | 2 1 | 2 | | 0.685960 |
|
||
| 3 1 | 3 1 | 3 | | -0.207365 |
|
||
| 3 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8800 %
|
||
|
||
||T1||/||T2|| : 7.2244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.328329 |
|
||
| 3 1 | 3 1 | 3 | | 0.920682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027699 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050505 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.055750 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.047100 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.045352 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
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= 0.260776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164765 4.483472
|
||
2 0.260776 7.096078
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.748520596338091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.740958 |
|
||
| 3 1 | 2 1 | 2 | | -0.577231 |
|
||
| 3 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0075 %
|
||
|
||
||T1||/||T2|| : 6.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.645410 |
|
||
| 3 1 | 2 1 | 2 | | 0.685960 |
|
||
| 3 1 | 3 1 | 3 | | -0.207365 |
|
||
| 3 1 | 4 1 | 4 | | 0.208176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036514 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046044 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038917 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.044336 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045379 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035386 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.043555 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.035846 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037215 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.040436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164765 4.483472
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.844532113273294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6013 %
|
||
|
||
||T1||/||T2|| : 7.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.740958 |
|
||
| 3 1 | 2 1 | 2 | | -0.577231 |
|
||
| 3 1 | 3 1 | 3 | | 0.267416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036877 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045888 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039321 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041731 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045812 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025576 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031165 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028222 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.027002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.711644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3401494833 9.2559382798
|
||
2 0.5891518048 16.0316361173
|
||
3 0.7116438209 19.3648134313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669147184859300
|
||
@@ 4 2 -7.420144863433758
|
||
@@ 4 3 -7.297652847285890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1491 %
|
||
|
||
Double Excitation Contribution : 8.8509 %
|
||
|
||
||T1||/||T2|| : 3.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.190944
|
||
|
||
Printed all double excitations greater than 0.059501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0540 %
|
||
|
||
Double Excitation Contribution : 97.9460 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.043562 |
|
||
| 4 1 | 3 1 | 3 | | -0.133686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8898
|
||
|
||
Printed all single excitations greater than 0.028663
|
||
|
||
Printed all double excitations greater than 0.197935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1760 %
|
||
|
||
Double Excitation Contribution : 93.8240 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.089674 |
|
||
| 4 1 | 3 1 | 3 | | 0.228737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8158
|
||
|
||
Printed all single excitations greater than 0.049703
|
||
|
||
Printed all double excitations greater than 0.193726
|
||
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= 0.711644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340149 9.255938
|
||
2 0.589152 16.031636
|
||
3 0.711644 19.364813
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.297652847285890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1491 %
|
||
|
||
Double Excitation Contribution : 8.8509 %
|
||
|
||
||T1||/||T2|| : 3.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.190944
|
||
|
||
Printed all double excitations greater than 0.059501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0540 %
|
||
|
||
Double Excitation Contribution : 97.9460 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.043562 |
|
||
| 4 1 | 3 1 | 3 | | -0.133686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8898
|
||
|
||
Printed all single excitations greater than 0.028663
|
||
|
||
Printed all double excitations greater than 0.197935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1760 %
|
||
|
||
Double Excitation Contribution : 93.8240 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.089674 |
|
||
| 4 1 | 3 1 | 3 | | 0.228737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.500403 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.464420 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.263706 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.263702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8158
|
||
|
||
Printed all single excitations greater than 0.049703
|
||
|
||
Printed all double excitations greater than 0.193726
|
||
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= 0.589152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340149 9.255938
|
||
2 0.589152 16.031636
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.420144863433758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1491 %
|
||
|
||
Double Excitation Contribution : 8.8509 %
|
||
|
||
||T1||/||T2|| : 3.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.190944
|
||
|
||
Printed all double excitations greater than 0.059501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0540 %
|
||
|
||
Double Excitation Contribution : 97.9460 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.043562 |
|
||
| 4 1 | 3 1 | 3 | | -0.133686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.345786 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370172 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370173 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.342412 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.251362 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.259613 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.251362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8898
|
||
|
||
Printed all single excitations greater than 0.028663
|
||
|
||
Printed all double excitations greater than 0.197935
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340149 9.255938
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.669147184859300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1491 %
|
||
|
||
Double Excitation Contribution : 8.8509 %
|
||
|
||
||T1||/||T2|| : 3.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.951082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.104676 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126501 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.113391 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.113754 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.124944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.190944
|
||
|
||
Printed all double excitations greater than 0.059501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.695785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3400444106 9.2530791066
|
||
2 0.5812940227 15.8178149914
|
||
3 0.6957847159 18.9332652305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669252257545062
|
||
@@ 4 2 -7.428002645464564
|
||
@@ 4 3 -7.313511952339030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
|
||
|
||
||T1||/||T2|| : 6.8487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197902
|
||
|
||
|
||
Printed all double excitations greater than 0.028896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8178 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 1 1 | 1 1 | (-) 1 | -0.348376 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9061
|
||
|
||
|
||
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 : 18.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.2582 %
|
||
|
||
||T1||/||T2|| : 0.0864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.019360 |
|
||
| 4 1 | 2 1 | 2 | | 0.060372 |
|
||
| 4 1 | 3 1 | 3 | | 0.058272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.017225
|
||
|
||
|
||
Printed all double excitations greater than 0.199257
|
||
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= 0.695785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340044 9.253079
|
||
2 0.581294 15.817815
|
||
3 0.695785 18.933265
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.313511952339030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
|
||
|
||
||T1||/||T2|| : 6.8487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197902
|
||
|
||
|
||
Printed all double excitations greater than 0.028896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8178 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 1 1 | 1 1 | (-) 1 | -0.348376 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9061
|
||
|
||
|
||
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 : 18.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.2582 %
|
||
|
||
||T1||/||T2|| : 0.0864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.019360 |
|
||
| 4 1 | 2 1 | 2 | | 0.060372 |
|
||
| 4 1 | 3 1 | 3 | | 0.058272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.513711 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.334731 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.274185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.513711 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334731 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.274185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.017225
|
||
|
||
|
||
Printed all double excitations greater than 0.199257
|
||
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= 0.581294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340044 9.253079
|
||
2 0.581294 15.817815
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.428002645464564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
|
||
|
||
||T1||/||T2|| : 6.8487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197902
|
||
|
||
|
||
Printed all double excitations greater than 0.028896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8178 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 1 1 | 1 1 | (-) 1 | -0.348376 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.375691 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.270386 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.375691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.357478 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.267685 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.270386 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.267685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9061
|
||
|
||
|
||
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= 0.340044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340044 9.253079
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.669252257545062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0875 %
|
||
|
||
||T1||/||T2|| : 6.8487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053204 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.064582 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.057005 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.058279 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.064596 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.029575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197902
|
||
|
||
|
||
Printed all double excitations greater than 0.028896
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
Total MP2 energy: -8.0010742186
|
||
Total CC2 energy: -8.0011457003
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1535495 | 4.17829 | 33700.221 | 96.21 |
|
||
| ^1A1 | 2 | 0.2478441 | 6.74418 | 54395.486 | 96.41 |
|
||
| ^1A1 | 3 | 0.2694529 | 7.33219 | 59138.083 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1352506 | 3.68036 | 29684.076 | 99.50 |
|
||
| ^3A1 | 2 | 0.2236442 | 6.08567 | 49084.227 | 99.32 |
|
||
| ^3A1 | 3 | 0.2681056 | 7.29552 | 58842.381 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1894572 | 5.15539 | 41581.056 | 95.56 |
|
||
| ^1B1 | 2 | 0.2748643 | 7.47944 | 60325.750 | 95.72 |
|
||
| ^1B1 | 3 | 0.3530615 | 9.60729 | 77488.036 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1697831 | 4.62003 | 37263.087 | 99.45 |
|
||
| ^3B1 | 2 | 0.2657793 | 7.23222 | 58331.822 | 99.02 |
|
||
| ^3B1 | 3 | 0.3318836 | 9.03101 | 72840.020 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1894572 | 5.15539 | 41581.056 | 95.56 |
|
||
| ^1B2 | 2 | 0.2748643 | 7.47944 | 60325.750 | 95.72 |
|
||
| ^1B2 | 3 | 0.3530615 | 9.60729 | 77488.036 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1697831 | 4.62003 | 37263.087 | 99.45 |
|
||
| ^3B2 | 2 | 0.2657793 | 7.23222 | 58331.822 | 99.02 |
|
||
| ^3B2 | 3 | 0.3318836 | 9.03101 | 72840.020 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3479566 | 9.46838 | 76367.654 | 95.61 |
|
||
| ^1A2 | 2 | 0.7020342 | 19.10332 | 154078.696 | 0.06 |
|
||
| ^1A2 | 3 | 0.7846523 | 21.35148 | 172211.273 | 51.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3484823 | 9.48269 | 76483.022 | 99.22 |
|
||
| ^3A2 | 2 | 0.7018182 | 19.09744 | 154031.285 | 0.00 |
|
||
| ^3A2 | 3 | 0.7881280 | 21.44605 | 172974.093 | 85.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8475961938
|
||
2 ^1A1 -7.7533016298
|
||
3 ^1A1 -7.7316927643
|
||
1 ^3A1 -7.8658950963
|
||
2 ^3A1 -7.7775015038
|
||
3 ^3A1 -7.7330400851
|
||
1 ^1B1 -7.8116884664
|
||
2 ^1B1 -7.7262813582
|
||
3 ^1B1 -7.6480842252
|
||
1 ^3B1 -7.8313625814
|
||
2 ^3B1 -7.7353663600
|
||
3 ^3B1 -7.6692621459
|
||
1 ^1B2 -7.8116884664
|
||
2 ^1B2 -7.7262813582
|
||
3 ^1B2 -7.6480842252
|
||
1 ^3B2 -7.8313625814
|
||
2 ^3B2 -7.7353663600
|
||
3 ^3B2 -7.6692621459
|
||
1 ^1A2 -7.6531890649
|
||
2 ^1A2 -7.2991115012
|
||
3 ^1A2 -7.2164934003
|
||
1 ^3A2 -7.6526634070
|
||
2 ^3A2 -7.2993275186
|
||
3 ^3A2 -7.2130177370
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
Total RSTAR energy: -8.0011457003
|
||
Total CCSD energy: -8.0092966610
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1450619 | 3.94733 | 31837.398 | 91.35 |
|
||
| ^1A1 | 2 | 0.2399845 | 6.53031 | 52670.502 | 92.02 |
|
||
| ^1A1 | 3 | 0.2637786 | 7.17778 | 57892.719 | 92.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1323833 | 3.60233 | 29054.781 | 98.76 |
|
||
| ^3A1 | 2 | 0.2202017 | 5.99199 | 48328.689 | 98.46 |
|
||
| ^3A1 | 3 | 0.2624453 | 7.14150 | 57600.095 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
|
||
| ^1B1 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
|
||
| ^1B1 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1647646 | 4.48347 | 36161.639 | 98.40 |
|
||
| ^3B1 | 2 | 0.2607761 | 7.09608 | 57233.731 | 97.99 |
|
||
| ^3B1 | 3 | 0.3255292 | 8.85810 | 71445.407 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
|
||
| ^1B2 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
|
||
| ^1B2 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1647646 | 4.48347 | 36161.639 | 98.40 |
|
||
| ^3B2 | 2 | 0.2607761 | 7.09608 | 57233.731 | 97.99 |
|
||
| ^3B2 | 3 | 0.3255292 | 8.85810 | 71445.407 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3401495 | 9.25594 | 74654.181 | 91.15 |
|
||
| ^1A2 | 2 | 0.5891518 | 16.03164 | 129303.872 | 2.05 |
|
||
| ^1A2 | 3 | 0.7116438 | 19.36481 | 156187.762 | 6.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3400444 | 9.25308 | 74631.120 | 97.91 |
|
||
| ^3A2 | 2 | 0.5812940 | 15.81781 | 127579.289 | 0.00 |
|
||
| ^3A2 | 3 | 0.6957847 | 18.93327 | 152707.091 | 0.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8642347988
|
||
2 ^1A1 -7.7693121935
|
||
3 ^1A1 -7.7455180224
|
||
1 ^3A1 -7.8769133389
|
||
2 ^3A1 -7.7890949477
|
||
3 ^3A1 -7.7468513172
|
||
1 ^1B1 -7.8281339787
|
||
2 ^1B1 -7.7408547564
|
||
3 ^1B1 -7.6653849870
|
||
1 ^3B1 -7.8445321095
|
||
2 ^3B1 -7.7485205921
|
||
3 ^3B1 -7.6837674327
|
||
1 ^1B2 -7.8281339787
|
||
2 ^1B2 -7.7408547564
|
||
3 ^1B2 -7.6653849870
|
||
1 ^3B2 -7.8445321095
|
||
2 ^3B2 -7.7485205921
|
||
3 ^3B2 -7.6837674327
|
||
1 ^1A2 -7.6691471796
|
||
2 ^1A2 -7.4201448634
|
||
3 ^1A2 -7.2976528470
|
||
1 ^3A2 -7.6692522539
|
||
2 ^3A2 -7.4280026455
|
||
3 ^3A2 -7.3135119523
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
Total RSTAR energy: -8.0092966610
|
||
Total CC3 energy: -8.0092966682
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1450619 | 3.94733 | 31837.401 | 91.35 |
|
||
| ^1A1 | 2 | 0.2399845 | 6.53031 | 52670.502 | 92.02 |
|
||
| ^1A1 | 3 | 0.2637786 | 7.17778 | 57892.720 | 92.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1323833 | 3.60233 | 29054.780 | 98.76 |
|
||
| ^3A1 | 2 | 0.2202017 | 5.99199 | 48328.691 | 98.46 |
|
||
| ^3A1 | 3 | 0.2624453 | 7.14150 | 57600.095 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
|
||
| ^1B1 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
|
||
| ^1B1 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1647646 | 4.48347 | 36161.640 | 98.40 |
|
||
| ^3B1 | 2 | 0.2607761 | 7.09608 | 57233.732 | 97.99 |
|
||
| ^3B1 | 3 | 0.3255292 | 8.85810 | 71445.408 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1811627 | 4.92969 | 39760.613 | 90.91 |
|
||
| ^1B2 | 2 | 0.2684419 | 7.30468 | 58916.188 | 91.61 |
|
||
| ^1B2 | 3 | 0.3439117 | 9.35831 | 75479.887 | 91.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1647646 | 4.48347 | 36161.640 | 98.40 |
|
||
| ^3B2 | 2 | 0.2607761 | 7.09608 | 57233.732 | 97.99 |
|
||
| ^3B2 | 3 | 0.3255292 | 8.85810 | 71445.408 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3401495 | 9.25594 | 74654.182 | 91.15 |
|
||
| ^1A2 | 2 | 0.5891518 | 16.03164 | 129303.874 | 2.05 |
|
||
| ^1A2 | 3 | 0.7116438 | 19.36481 | 156187.764 | 6.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3400444 | 9.25308 | 74631.121 | 97.91 |
|
||
| ^3A2 | 2 | 0.5812940 | 15.81781 | 127579.290 | 0.00 |
|
||
| ^3A2 | 3 | 0.6957847 | 18.93327 | 152707.093 | 0.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8642347963
|
||
2 ^1A1 -7.7693122016
|
||
3 ^1A1 -7.7455180267
|
||
1 ^3A1 -7.8769133503
|
||
2 ^3A1 -7.7890949463
|
||
3 ^3A1 -7.7468513213
|
||
1 ^1B1 -7.8281339838
|
||
2 ^1B1 -7.7408547616
|
||
3 ^1B1 -7.6653849930
|
||
1 ^3B1 -7.8445321133
|
||
2 ^3B1 -7.7485205963
|
||
3 ^3B1 -7.6837674352
|
||
1 ^1B2 -7.8281339838
|
||
2 ^1B2 -7.7408547616
|
||
3 ^1B2 -7.6653849930
|
||
1 ^3B2 -7.8445321133
|
||
2 ^3B2 -7.7485205963
|
||
3 ^3B2 -7.6837674352
|
||
1 ^1A2 -7.6691471849
|
||
2 ^1A2 -7.4201448634
|
||
3 ^1A2 -7.2976528473
|
||
1 ^3A2 -7.6692522575
|
||
2 ^3A2 -7.4280026455
|
||
3 ^3A2 -7.3135119523
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 272.793 43.061
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:40 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 33 seconds
|
||
Total wall time used in DALTON: 43.18 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:40 2019
|
||
Host name : nazare078.cluster
|