8854 lines
384 KiB
Plaintext
8854 lines
384 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.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
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)
|
||
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)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
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) : Sat Jan 18 07:37:55 2020
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Host name : nazare095.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
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
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||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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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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||
BASIS
|
||
cc-pVQZ
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||
CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=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 2.800
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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-pVQZ"
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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-pVQZ"
|
||
|
||
|
||
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.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
3 : 0.00000000 0.00000000 -0.35169115 Isotope 1
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||
1 : 0.00000000 0.00000000 2.44830885 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ 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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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
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 -0.3516911500
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
|
||
|
||
|
||
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 : 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.934691 0.000000 1.000000 0.000000
|
||
IC 1.934691 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 261219.49 MHz ( 8.713344 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.071428571429 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
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 1.39323540 3.54125093 11.81234164
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 1.91 seconds
|
||
Total CPU time used in HERMIT: 2.15 seconds
|
||
Total wall time used in HERMIT: 0.55 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
|
||
-2.486334 -0.581332 -0.168115 -0.068219
|
||
|
||
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) : Sat Jan 18 07:37:56 2020
|
||
Host name : nazare095.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 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.83 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -7.94175136349 7.33D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.960108
|
||
@ MULPOP Li 0.62; H -0.62;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98194630569 1.51D-01 -4.02D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.987947
|
||
@ MULPOP Li 0.36; H -0.36;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98496764191 2.37D-02 -3.02D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.992750
|
||
@ MULPOP Li 0.26; H -0.26;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98508420967 3.40D-03 -1.17D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.993155
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98508784942 5.20D-04 -3.64D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.993115
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98508794264 6.16D-05 -9.32D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.993110
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98508794446 1.89D-05 -1.82D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.993110
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98508794470 3.56D-06 -2.31D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.993110
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98508794470 2.70D-07 -7.35D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.985087944703 2.70D-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 -2.43541421 -0.30772636 -0.00300157 0.05253277 0.05739733
|
||
0.14429142 0.16829986 0.17794512 0.21682540 0.34374123
|
||
0.39281691 0.41986695 0.45810743 0.50832235 0.53924162
|
||
0.67512798 0.77712646 0.81648883 0.96804454 0.99546340
|
||
1.23742920 1.24182160
|
||
|
||
2 B1 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476
|
||
0.48931451 0.49139817 0.65840563 0.98331118 1.02120008
|
||
1.24546863 1.28564479 1.34847230 1.46054080 1.51332733
|
||
1.97681311 2.39428324 3.22709987 4.32987368 4.97708512
|
||
|
||
3 B2 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476
|
||
0.48931451 0.49139817 0.65840563 0.98331118 1.02120008
|
||
1.24546863 1.28564479 1.34847230 1.46054080 1.51332733
|
||
1.97681311 2.39428324 3.22709987 4.32987368 4.97708512
|
||
|
||
4 A2 0.16829986 0.45810743 0.50832235 0.99546340 1.23742920
|
||
1.24289228 1.35808489 1.97537557 2.66513601 6.34997464
|
||
8.59871718
|
||
|
||
E(LUMO) : -0.00300157 au (symmetry 1)
|
||
- E(HOMO) : -0.30772636 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.30472478 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.394 0.395
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.985087944703
|
||
@ Nuclear repulsion: 1.071428571429
|
||
@ Electronic energy: -9.056516516132
|
||
|
||
@ Final gradient norm: 0.000000269565
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:37:56 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 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 1.0024 -0.0077 -0.0042 -0.0591 -0.0003 0.0448 -0.0000
|
||
2 Li :s 0.0103 0.1962 -0.0871 -0.0105 0.0858 0.0883 -0.0000
|
||
3 Li :s 0.0161 0.0818 -9.3574 -32.7670 -16.5218 28.3776 -0.0000
|
||
4 Li :s -0.0072 0.3917 16.3279 58.8275 27.9238 -48.9884 0.0000
|
||
5 Li :s 0.0004 0.0217 -2.3918 -6.2655 -2.4736 3.5327 -0.0000
|
||
6 Li :pz -0.0219 0.0740 0.0340 -0.0128 -0.0389 -0.0008 -0.0000
|
||
7 Li :pz 0.0178 0.1692 -0.0604 0.2090 -0.8492 -0.0065 0.0000
|
||
8 Li :pz 0.0011 0.0633 -0.0214 0.2569 -1.8430 -0.8890 0.0000
|
||
9 Li :pz -0.0004 0.0055 0.5113 -0.5788 1.5231 0.5607 -0.0000
|
||
10 Li :dxx -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 -0.4038
|
||
11 Li :dyy -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 0.4038
|
||
12 Li :dzz -0.0050 0.0158 -0.0276 0.1601 -0.1817 0.2419 -0.0000
|
||
13 Li :dxx -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 1.8118
|
||
14 Li :dyy -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 -1.8118
|
||
15 Li :dzz -0.0042 -0.0113 0.0208 -0.5843 0.2434 -1.2465 0.0000
|
||
16 Li :dxx 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 -0.9043
|
||
17 Li :dyy 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 0.9043
|
||
18 Li :dzz -0.0000 -0.0231 -1.8721 -6.2546 -3.3544 6.5237 -0.0000
|
||
19 Li :fxxz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 -0.0137
|
||
20 Li :fyyz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 0.0137
|
||
21 Li :fzzz -0.0039 0.0055 -0.0074 0.0116 -0.0520 -0.0222 0.0000
|
||
22 Li :fxxz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 0.0423
|
||
23 Li :fyyz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 -0.0423
|
||
24 Li :fzzz -0.0023 -0.0035 0.0095 -0.0182 0.0671 0.0728 -0.0000
|
||
25 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 -0.1380
|
||
26 Li :g500 0.0006 0.0005 0.0143 0.0041 0.0329 -0.1218 0.0000
|
||
27 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 -0.1379
|
||
28 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 0.1380
|
||
29 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 0.1379
|
||
30 Li :g500 -0.0005 0.0029 -0.0108 0.0390 -0.0535 0.1000 -0.0000
|
||
31 H :s 0.0107 0.7866 0.1214 0.0405 -0.1251 0.1629 0.0000
|
||
32 H :s -0.0014 -0.0310 -0.0069 0.0088 -0.0221 -0.0673 0.0000
|
||
33 H :s 0.0201 -0.1653 0.1113 -0.2298 0.7769 0.4500 -0.0000
|
||
34 H :s 0.0014 0.0197 0.1750 -0.2815 0.9414 -0.7311 0.0000
|
||
36 H :pz -0.0050 -0.0146 -0.0003 -0.0171 0.0387 -0.0059 0.0000
|
||
37 H :pz -0.0087 0.0107 -0.0549 0.0964 -0.3427 -0.0985 0.0000
|
||
41 H :dxx -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 -0.0002
|
||
42 H :dyy -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 0.0002
|
||
43 H :dzz 0.0009 0.0035 0.0021 -0.0031 0.0109 0.0025 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0723 -0.0649 -0.0799 -0.0461 0.0127
|
||
2 Li :s 0.3115 -0.0771 -0.0868 -0.2546 0.2484
|
||
3 Li :s 61.0514 3.0025 -32.8264 51.1230 -43.7558
|
||
4 Li :s -104.2061 1.9196 50.7920 -91.2788 75.1034
|
||
5 Li :s 6.8313 -0.4633 -2.3727 4.5500 -3.5563
|
||
6 Li :pz -0.0288 -0.0700 -0.0919 0.0069 0.0108
|
||
7 Li :pz 0.1597 2.0756 -0.8416 0.4034 -0.2721
|
||
8 Li :pz 0.6367 4.8015 -1.5877 -1.3185 -1.0307
|
||
9 Li :pz -0.2507 -1.2412 -0.0452 0.1417 0.2496
|
||
10 Li :dxx 0.0085 -0.1406 0.0491 -0.0988 -0.5098
|
||
11 Li :dyy 0.0085 -0.1406 0.0491 -0.0988 -0.5098
|
||
12 Li :dzz -0.1366 0.5846 0.1451 0.9773 0.5422
|
||
13 Li :dxx -0.0094 0.5090 -0.4121 0.5046 2.3287
|
||
14 Li :dyy -0.0094 0.5090 -0.4121 0.5046 2.3287
|
||
15 Li :dzz 1.0434 -1.3315 0.5225 -3.5433 -2.8101
|
||
16 Li :dxx 12.2476 -0.3825 -6.2178 11.0684 -9.8334
|
||
17 Li :dyy 12.2476 -0.3825 -6.2178 11.0684 -9.8334
|
||
18 Li :dzz 11.7288 1.6640 -8.2287 11.1218 -8.8921
|
||
19 Li :fxxz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088
|
||
20 Li :fyyz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088
|
||
21 Li :fzzz 0.0374 0.1004 0.1591 0.1123 -0.0215
|
||
22 Li :fxxz -0.1062 -0.3085 -0.3469 -0.1924 0.0862
|
||
23 Li :fyyz -0.1062 -0.3085 -0.3469 -0.1924 0.0862
|
||
24 Li :fzzz -0.0636 -0.0950 -0.3748 -0.1311 0.1062
|
||
25 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839
|
||
26 Li :g500 0.0433 -0.0971 0.0202 -0.0631 -0.3678
|
||
27 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137
|
||
28 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839
|
||
29 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137
|
||
30 Li :g500 -0.0377 0.1699 0.0045 0.3313 0.1969
|
||
31 H :s -0.0327 -0.3889 0.2789 -0.1477 -0.1842
|
||
32 H :s 0.0318 0.0238 0.2047 0.0760 -0.0167
|
||
33 H :s -0.5466 -1.2853 -2.8225 -1.9417 -0.0011
|
||
34 H :s -0.0942 -6.2344 8.5229 4.3826 1.2874
|
||
35 H :pz -0.0038 0.0988 -0.1860 -0.1386 -0.0484
|
||
36 H :pz 0.0084 -0.3758 0.7023 0.5130 0.1655
|
||
37 H :pz 0.1831 0.9687 0.2689 0.2632 -0.1908
|
||
41 H :dxx 0.0062 -0.0173 0.0787 0.0306 0.0012
|
||
42 H :dyy 0.0062 -0.0173 0.0787 0.0306 0.0012
|
||
43 H :dzz -0.0045 -0.0494 0.0381 0.0310 0.0237
|
||
44 H :fxxz -0.0011 0.0358 -0.0704 -0.0534 -0.0184
|
||
45 H :fyyz -0.0011 0.0358 -0.0704 -0.0534 -0.0184
|
||
46 H :fzzz -0.0014 0.0364 -0.0708 -0.0540 -0.0182
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268
|
||
2 Li :px 0.1772 0.2901 0.0458 -1.6675 -0.1441 -0.0000 0.1438
|
||
3 Li :px -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154
|
||
4 Li :px 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111
|
||
5 Li :dxz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036
|
||
6 Li :dxz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804
|
||
7 Li :dxz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015
|
||
8 Li :fxxx -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627
|
||
9 Li :fxyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627
|
||
10 Li :fxzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102
|
||
11 Li :fxxx 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992
|
||
12 Li :fxyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992
|
||
13 Li :fxzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631
|
||
14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472
|
||
15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472
|
||
16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374
|
||
17 H :px -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961
|
||
18 H :px 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614
|
||
19 H :px -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655
|
||
21 H :dxz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325
|
||
22 H :fxxx -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749
|
||
23 H :fxyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749
|
||
24 H :fxzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.3378 0.0096 -0.0555
|
||
2 Li :px -0.1887 -0.4942 -0.8861
|
||
3 Li :px 2.3572 0.1597 0.0573
|
||
4 Li :px -0.6376 -0.0330 -0.0109
|
||
5 Li :dxz -0.1249 2.5907 -1.7464
|
||
6 Li :dxz 0.2632 -10.4294 5.5651
|
||
7 Li :dxz -0.0168 1.2078 -0.8201
|
||
8 Li :fxxx 0.1721 0.0036 -0.0092
|
||
9 Li :fxyy 0.1721 0.0036 -0.0092
|
||
10 Li :fxzz 0.1913 -0.0896 0.0429
|
||
11 Li :fxxx -0.4770 0.0522 0.1335
|
||
12 Li :fxyy -0.4770 0.0522 0.1335
|
||
13 Li :fxzz -0.5206 -0.3868 -0.4914
|
||
14 Li :g500 -0.0342 0.8766 -0.6327
|
||
15 Li :g500 -0.0342 0.8766 -0.6327
|
||
16 Li :g500 -0.0338 0.8966 -0.6205
|
||
17 H :px 0.0470 0.7198 0.8258
|
||
18 H :px -0.1742 -2.6459 -3.0618
|
||
19 H :px 0.0939 1.9987 2.4441
|
||
21 H :dxz 0.0152 -0.0097 -0.0279
|
||
22 H :fxxx 0.0175 0.2645 0.3067
|
||
23 H :fxyy 0.0175 0.2645 0.3067
|
||
24 H :fxzz 0.0170 0.2701 0.3047
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268
|
||
2 Li :py 0.1772 0.2901 0.0458 -1.6675 -0.1441 0.0000 0.1438
|
||
3 Li :py -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154
|
||
4 Li :py 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111
|
||
5 Li :dyz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036
|
||
6 Li :dyz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804
|
||
7 Li :dyz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015
|
||
8 Li :fxxy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627
|
||
9 Li :fyyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627
|
||
10 Li :fyzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102
|
||
11 Li :fxxy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992
|
||
12 Li :fyyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992
|
||
13 Li :fyzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631
|
||
14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472
|
||
15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472
|
||
16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374
|
||
17 H :py -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961
|
||
18 H :py 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614
|
||
19 H :py -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655
|
||
21 H :dyz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325
|
||
22 H :fxxy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749
|
||
23 H :fyyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749
|
||
24 H :fyzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.3378 0.0096 -0.0555
|
||
2 Li :py -0.1887 -0.4942 -0.8861
|
||
3 Li :py 2.3572 0.1597 0.0573
|
||
4 Li :py -0.6376 -0.0330 -0.0109
|
||
5 Li :dyz -0.1249 2.5907 -1.7464
|
||
6 Li :dyz 0.2632 -10.4294 5.5651
|
||
7 Li :dyz -0.0168 1.2078 -0.8201
|
||
8 Li :fxxy 0.1721 0.0036 -0.0092
|
||
9 Li :fyyy 0.1721 0.0036 -0.0092
|
||
10 Li :fyzz 0.1913 -0.0896 0.0429
|
||
11 Li :fxxy -0.4770 0.0522 0.1335
|
||
12 Li :fyyy -0.4770 0.0522 0.1335
|
||
13 Li :fyzz -0.5206 -0.3868 -0.4914
|
||
14 Li :g500 -0.0342 0.8766 -0.6327
|
||
15 Li :g500 -0.0342 0.8766 -0.6327
|
||
16 Li :g500 -0.0338 0.8966 -0.6205
|
||
17 H :py 0.0470 0.7198 0.8258
|
||
18 H :py -0.1742 -2.6459 -3.0618
|
||
19 H :py 0.0939 1.9987 2.4441
|
||
21 H :dyz 0.0152 -0.0097 -0.0279
|
||
22 H :fxxy 0.0175 0.2645 0.3067
|
||
23 H :fyyy 0.0175 0.2645 0.3067
|
||
24 H :fyzz 0.0170 0.2701 0.3047
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8077 -1.6844 -0.8145 3.0912 -0.0834 0.0000 0.2402
|
||
2 Li :dxy 3.6237 7.7924 3.8331 -11.5075 0.3376 -0.0000 -0.8703
|
||
3 Li :dxy -1.8085 -1.6580 -0.7468 1.4427 -0.0398 0.0000 0.0917
|
||
4 Li :fxyz -0.0274 0.1585 -0.3690 -0.1448 -0.3649 0.0000 1.5483
|
||
5 Li :fxyz 0.0847 -0.5908 1.1409 0.0829 0.2933 -0.0000 -0.9855
|
||
6 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 0.2887 0.0588
|
||
7 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 -0.2887 0.0588
|
||
8 Li :g500 -0.2758 -0.5774 -0.3144 1.0817 0.6266 0.0000 0.2450
|
||
9 H :dxy 0.0000 -0.0006 0.0012 0.0009 0.0131 0.0000 0.0021
|
||
10 H :dxy -0.0003 0.0029 0.0033 -0.0039 -0.0840 -0.0000 -0.0085
|
||
11 H :fxyz -0.0004 0.0021 -0.0054 -0.0003 0.0172 -0.0000 0.0156
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.8223 -0.1499 0.1223
|
||
2 Li :dxy 9.9208 0.3404 -0.1281
|
||
3 Li :dxy -0.9581 -0.0197 0.0164
|
||
4 Li :fxyz -0.0008 -0.4613 0.2332
|
||
5 Li :fxyz -0.0071 0.0436 -0.1330
|
||
6 Li :g500 -1.0954 -0.0002 -0.0016
|
||
7 Li :g500 -1.0954 -0.0002 -0.0016
|
||
8 Li :g500 -1.1022 -0.3732 0.0777
|
||
9 H :dxy -0.0023 -0.1565 -0.0619
|
||
10 H :dxy 0.0203 1.3175 -0.0891
|
||
11 H :fxyz -0.0020 0.0090 1.0148
|
||
|
||
Total CPU time used in SIRIUS : 1.48 seconds
|
||
Total wall time used in SIRIUS : 0.42 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:37:56 2020
|
||
Host name : nazare095.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0434438794810639
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0434403613459331
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0435549884261572
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0435593409002255
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0435559803712149
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0435567048119374
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0435568111751135
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0435567616534396
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0435567656214157
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.043556765621
|
||
Final 2-norm of the CC vector function: 5.35373717D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9850879447
|
||
|
||
Total MP2 energy: -8.0434438795
|
||
|
||
Total CC2 energy: -8.0435567656
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1475023871 4.0137441269
|
||
2 0.2330085711 6.3404857526
|
||
3 0.2494309624 6.7873617515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.896054378533035
|
||
@@ 1 2 -7.810548194514437
|
||
@@ 1 3 -7.794125803231085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9070 %
|
||
|
||
Double Excitation Contribution : 4.0930 %
|
||
|
||
||T1||/||T2|| : 4.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.849680 |
|
||
| 1 1 | 2 2 | 46 | | -0.241017 |
|
||
| 1 1 | 3 2 | 47 | | -0.376919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.075945 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.105130 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058379 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064448 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045081 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.041944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195864
|
||
|
||
Printed all double excitations greater than 0.040462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6476 %
|
||
|
||
Double Excitation Contribution : 4.3524 %
|
||
|
||
||T1||/||T2|| : 4.6878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.213429 |
|
||
| 1 1 | 2 2 | 46 | | 0.902458 |
|
||
| 1 1 | 6 2 | 50 | | 0.210092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082467 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.088542 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.063722 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.084971 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.060062 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.042113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2188 %
|
||
|
||
Double Excitation Contribution : 3.7812 %
|
||
|
||
||T1||/||T2|| : 5.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.433763 |
|
||
| 1 1 | 3 2 | 47 | | 0.846839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049487 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.039499 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.078358 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.064152 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078817 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.051030 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.040126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196182
|
||
|
||
Printed all double excitations greater than 0.038891
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1294632904 3.5228753354
|
||
2 0.2174064324 5.9159299615
|
||
3 0.2432296598 6.6186157249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.914093475249266
|
||
@@ 1 2 -7.826150333230395
|
||
@@ 1 3 -7.800327105789546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 0.5196 %
|
||
|
||
||T1||/||T2|| : 13.7481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.808668 |
|
||
| 1 1 | 3 2 | 47 | | -0.468011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.017402 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025449 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026223 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021679 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019623 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015345 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.019801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 0.7214 %
|
||
|
||
||T1||/||T2|| : 11.7106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.803998 |
|
||
| 1 1 | 3 2 | 47 | | -0.360533 |
|
||
| 1 1 | 4 2 | 48 | | 0.227748 |
|
||
| 1 1 | 7 2 | 51 | | -0.285139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.032328 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.020081 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027117 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.025993 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031561 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.026233 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.017537 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.018691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 1.1171 %
|
||
|
||
||T1||/||T2|| : 9.3917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.557473 |
|
||
| 1 1 | 2 2 | 46 | | 0.396413 |
|
||
| 1 1 | 3 2 | 47 | | 0.625414 |
|
||
| 1 1 | 6 2 | 50 | | 0.275705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.059726 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029719 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032063 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026498 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.022039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1835703907 4.9952044302
|
||
2 0.2614217880 7.1136487143
|
||
3 0.3082678363 8.3883945342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.859986374947399
|
||
@@ 2 2 -7.782134977613492
|
||
@@ 2 3 -7.735288929280418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3860 %
|
||
|
||
Double Excitation Contribution : 4.6140 %
|
||
|
||
||T1||/||T2|| : 4.5468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.770650 |
|
||
| 2 1 | 2 2 | 26 | | -0.546286 |
|
||
| 2 1 | 3 2 | 27 | | 0.196913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.073653 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.072869 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063703 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063253 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.047655 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052927 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.050044 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5222 %
|
||
|
||
Double Excitation Contribution : 4.4778 %
|
||
|
||
||T1||/||T2|| : 4.6187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.587841 |
|
||
| 2 1 | 2 2 | 26 | | 0.734501 |
|
||
| 2 1 | 4 2 | 28 | | 0.248056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057987 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.057387 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.047365 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059628 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042887 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063498 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068638 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.055254 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058534 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.044091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195471
|
||
|
||
Printed all double excitations greater than 0.042322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9370 %
|
||
|
||
Double Excitation Contribution : 4.0630 %
|
||
|
||
||T1||/||T2|| : 4.8592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.948899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.064868 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.073799 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065668 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088386 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.060277 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.044282 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.049152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195895
|
||
|
||
Printed all double excitations greater than 0.040314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1663682623 4.5271107046
|
||
2 0.2552871371 6.9467163728
|
||
3 0.2951245860 8.0307485002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.877188503364828
|
||
@@ 2 2 -7.788269628474789
|
||
@@ 2 3 -7.748432179593141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 13.0709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.688320 |
|
||
| 2 1 | 2 2 | 26 | | -0.593033 |
|
||
| 2 1 | 3 2 | 27 | | 0.325441 |
|
||
| 2 1 | 4 2 | 28 | | -0.206581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.023193 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025188 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020774 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025068 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018844 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.015789 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.016416 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199417
|
||
|
||
|
||
Printed all double excitations greater than 0.015257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.0404 %
|
||
|
||
||T1||/||T2|| : 9.7353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.709569 |
|
||
| 2 1 | 2 2 | 26 | | 0.597861 |
|
||
| 2 1 | 3 2 | 27 | | -0.227053 |
|
||
| 2 1 | 4 2 | 28 | | 0.246559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034313 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037497 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029814 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035950 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026872 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024232 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.023061 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 0.8257 %
|
||
|
||
||T1||/||T2|| : 10.9352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.408053 |
|
||
| 2 1 | 3 2 | 27 | | 0.878483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.019897 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018549 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021354 |
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033190 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033146 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026120 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027983 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.025173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1835703907 4.9952044302
|
||
2 0.2614217880 7.1136487143
|
||
3 0.3082678363 8.3883945342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.859986374947395
|
||
@@ 3 2 -7.782134977613490
|
||
@@ 3 3 -7.735288929280414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3860 %
|
||
|
||
Double Excitation Contribution : 4.6140 %
|
||
|
||
||T1||/||T2|| : 4.5468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.770650 |
|
||
| 3 1 | 2 2 | 26 | | -0.546286 |
|
||
| 3 1 | 3 2 | 27 | | 0.196913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.073653 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.072869 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063703 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063253 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.047655 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052927 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.050044 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5222 %
|
||
|
||
Double Excitation Contribution : 4.4778 %
|
||
|
||
||T1||/||T2|| : 4.6187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.587841 |
|
||
| 3 1 | 2 2 | 26 | | 0.734501 |
|
||
| 3 1 | 4 2 | 28 | | 0.248056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057987 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.057387 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.047365 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059628 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042887 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063498 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068638 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.055254 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058534 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.044091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195471
|
||
|
||
Printed all double excitations greater than 0.042322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9370 %
|
||
|
||
Double Excitation Contribution : 4.0630 %
|
||
|
||
||T1||/||T2|| : 4.8592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.948899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.064868 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.073799 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065668 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088386 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.060277 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.044282 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.049152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195895
|
||
|
||
Printed all double excitations greater than 0.040314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1663682623 4.5271107046
|
||
2 0.2552871371 6.9467163728
|
||
3 0.2951245860 8.0307485002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.877188503364827
|
||
@@ 3 2 -7.788269628474789
|
||
@@ 3 3 -7.748432179593136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 13.0709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.688320 |
|
||
| 3 1 | 2 2 | 26 | | -0.593033 |
|
||
| 3 1 | 3 2 | 27 | | 0.325441 |
|
||
| 3 1 | 4 2 | 28 | | -0.206581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.023193 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025188 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020774 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025068 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018844 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.015789 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.016416 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199417
|
||
|
||
|
||
Printed all double excitations greater than 0.015257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.0404 %
|
||
|
||
||T1||/||T2|| : 9.7353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.709569 |
|
||
| 3 1 | 2 2 | 26 | | 0.597861 |
|
||
| 3 1 | 3 2 | 27 | | -0.227053 |
|
||
| 3 1 | 4 2 | 28 | | 0.246559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034313 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037497 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029814 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035950 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026872 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024232 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.023061 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 0.8257 %
|
||
|
||
||T1||/||T2|| : 10.9352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.408053 |
|
||
| 3 1 | 3 2 | 27 | | 0.878483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.019897 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018549 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021354 |
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033190 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033146 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026120 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027983 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.025173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3060241729 8.3273413463
|
||
2 0.5673496566 15.4383694860
|
||
3 0.5887643429 16.0210927440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.737532592721955
|
||
@@ 4 2 -7.476207109064490
|
||
@@ 4 3 -7.454792422713745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5349 %
|
||
|
||
Double Excitation Contribution : 4.4651 %
|
||
|
||
||T1||/||T2|| : 4.6256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.967669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.084421 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.085921 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078102 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077814 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.059949 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043699 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.045823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195484
|
||
|
||
Printed all double excitations greater than 0.042261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9378 %
|
||
|
||
Double Excitation Contribution : 5.0622 %
|
||
|
||
||T1||/||T2|| : 4.3306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.801633 |
|
||
| 4 1 | 3 2 | 14 | | 0.532093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.047313 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.066346 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.068169 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058797 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057672 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.045460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194872
|
||
|
||
Printed all double excitations greater than 0.044999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4786 %
|
||
|
||
Double Excitation Contribution : 4.5214 %
|
||
|
||
||T1||/||T2|| : 4.5953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.546411 |
|
||
| 4 1 | 3 2 | 14 | | 0.806141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.047529 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.051749 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051233 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.050856 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.054562 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.051621 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059320 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.043266 |
|
||
| 4 1 1 1 | 4 11 2 2 | 15 55 | 3507 | -0.043220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.195426
|
||
|
||
Printed all double excitations greater than 0.042527
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3069483122 8.3524884551
|
||
2 0.5677385400 15.4489515421
|
||
3 0.5873845939 15.9835478624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.736608453451645
|
||
@@ 4 2 -7.475818225646019
|
||
@@ 4 3 -7.456172171765006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 0.8885 %
|
||
|
||
||T1||/||T2|| : 10.5424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.984633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.037665 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.039730 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033242 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038460 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.028762 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022648 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.020518 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.023771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.8080 %
|
||
|
||
||T1||/||T2|| : 11.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.741891 |
|
||
| 4 1 | 3 2 | 14 | | 0.644812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.027728 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.028419 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025068 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025451 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018956 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.018865 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.8196 %
|
||
|
||
||T1||/||T2|| : 10.9742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.652711 |
|
||
| 4 1 | 3 2 | 14 | | 0.748017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026707 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027436 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023527 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024637 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018239 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.023936 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.025006 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020545 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022980 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.018721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018149
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0435567656214157
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0519887149648639
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0552321717371722
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0552396485023809
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0552057981945548
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0552350430956885
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0552444804940819
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0552427879766917
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0552432367063176
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0552432692992362
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0552432587789351
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0552432619974397
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.055243261997
|
||
Final 2-norm of the CC vector function: 1.17626461D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9850879447
|
||
|
||
Total RSTAR energy: -8.0435567656
|
||
|
||
Total CCSD energy: -8.0552432620
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
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 0.1387758160 3.7762820494
|
||
2 0.2262867080 6.1575745527
|
||
3 0.2437368509 6.6324170952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.916467445955757
|
||
@@ 1 2 -7.828956554009682
|
||
@@ 1 3 -7.811506411127181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1158 %
|
||
|
||
Double Excitation Contribution : 8.8842 %
|
||
|
||
||T1||/||T2|| : 3.2025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.821948 |
|
||
| 1 1 | 2 2 | 46 | | -0.233496 |
|
||
| 1 1 | 3 2 | 47 | | -0.377904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.087410 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.135716 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.087453 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101108 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067212 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.075687 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.059934 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.190909
|
||
|
||
Printed all double excitations greater than 0.059613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4216 %
|
||
|
||
Double Excitation Contribution : 8.5784 %
|
||
|
||
||T1||/||T2|| : 3.2645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.877987 |
|
||
| 1 1 | 3 2 | 47 | | -0.202061 |
|
||
| 1 1 | 6 2 | 50 | | 0.206481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.096829 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109488 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.086694 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117081 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087532 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066218 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.068801 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.191229
|
||
|
||
Printed all double excitations greater than 0.058578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6099 %
|
||
|
||
Double Excitation Contribution : 7.3901 %
|
||
|
||
||T1||/||T2|| : 3.5400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.453343 |
|
||
| 1 1 | 3 2 | 47 | | 0.810543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.094088 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.084417 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.113627 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072616 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070689 |
|
||
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061203 |
|
||
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054370
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
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 0.1256726125 3.4197257423
|
||
2 0.2132286256 5.8022460562
|
||
3 0.2385003498 6.4899246530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.929570649538630
|
||
@@ 1 2 -7.842014636379762
|
||
@@ 1 3 -7.816742912181698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0093 % / 1.2610 %
|
||
|
||
||T1||/||T2|| : 8.8160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.812511 |
|
||
| 1 1 | 3 2 | 47 | | -0.458664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.022973 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034640 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040581 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033126 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030900 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027218 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.035956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.6255 %
|
||
|
||
||T1||/||T2|| : 7.7726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.813653 |
|
||
| 1 1 | 3 2 | 47 | | -0.357275 |
|
||
| 1 1 | 4 2 | 48 | | 0.223203 |
|
||
| 1 1 | 7 2 | 51 | | -0.275350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042510 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041125 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036233 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047871 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029588 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031343 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198365
|
||
|
||
|
||
Printed all double excitations greater than 0.025521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0046 % / 2.0589 %
|
||
|
||
||T1||/||T2|| : 6.8891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.552015 |
|
||
| 1 1 | 2 2 | 46 | | 0.354523 |
|
||
| 1 1 | 3 2 | 47 | | 0.647958 |
|
||
| 1 1 | 6 2 | 50 | | 0.271716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067480 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035481 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043874 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029047 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029027 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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 0.1751653040 4.7664903886
|
||
2 0.2552422636 6.9454953014
|
||
3 0.3002303548 8.1696835370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.880077957953840
|
||
@@ 2 2 -7.800000998397599
|
||
@@ 2 3 -7.755012907157599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8031 %
|
||
|
||
Double Excitation Contribution : 9.1969 %
|
||
|
||
||T1||/||T2|| : 3.1422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.739365 |
|
||
| 2 1 | 2 2 | 26 | | -0.543695 |
|
||
| 2 1 | 3 2 | 27 | | 0.203634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083037 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.090191 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078686 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092384 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067301 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.063867 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068720 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065770 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068953 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062942 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.063954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.190581
|
||
|
||
Printed all double excitations greater than 0.060653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6037 %
|
||
|
||
Double Excitation Contribution : 8.3963 %
|
||
|
||
||T1||/||T2|| : 3.3030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.594905 |
|
||
| 2 1 | 2 2 | 26 | | 0.701482 |
|
||
| 2 1 | 4 2 | 28 | | 0.247249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061354 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069074 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080254 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062169 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076099 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.084198 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.072922 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083522 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060779 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063850 |
|
||
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191420
|
||
|
||
Printed all double excitations greater than 0.057953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4645 %
|
||
|
||
Double Excitation Contribution : 8.5355 %
|
||
|
||
||T1||/||T2|| : 3.2735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.921845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.091034 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.106765 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092928 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127654 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.090865 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068314 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076342 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.084900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.191274
|
||
|
||
Printed all double excitations greater than 0.058431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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 0.1604097469 4.3649712545
|
||
2 0.2500683427 6.8047057526
|
||
3 0.2884880312 7.8501586580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.894833515075708
|
||
@@ 2 2 -7.805174919272449
|
||
@@ 2 3 -7.766755230758626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 1.6512 %
|
||
|
||
||T1||/||T2|| : 7.7007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.687234 |
|
||
| 2 1 | 2 2 | 26 | | -0.593389 |
|
||
| 2 1 | 3 2 | 27 | | 0.314568 |
|
||
| 2 1 | 4 2 | 28 | | -0.205520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033445 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037269 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031674 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039556 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029275 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026810 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029525 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026770 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029594 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198335
|
||
|
||
|
||
Printed all double excitations greater than 0.025756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0463 %
|
||
|
||
||T1||/||T2|| : 6.9106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.701767 |
|
||
| 2 1 | 2 2 | 26 | | 0.603822 |
|
||
| 2 1 | 3 2 | 27 | | -0.207757 |
|
||
| 2 1 | 4 2 | 28 | | 0.253616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037636 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043027 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035889 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047760 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036720 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029593 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032203 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030810 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.032770 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.9505 %
|
||
|
||
||T1||/||T2|| : 7.0823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.376304 |
|
||
| 2 1 | 3 2 | 27 | | 0.885762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028203 |
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046558 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049156 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039159 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047688 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038875 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032532 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030355 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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 0.1751653040 4.7664903886
|
||
2 0.2552422636 6.9454953014
|
||
3 0.3002303548 8.1696835370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.880077957953842
|
||
@@ 3 2 -7.800000998397600
|
||
@@ 3 3 -7.755012907157595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8031 %
|
||
|
||
Double Excitation Contribution : 9.1969 %
|
||
|
||
||T1||/||T2|| : 3.1422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.739365 |
|
||
| 3 1 | 2 2 | 26 | | -0.543695 |
|
||
| 3 1 | 3 2 | 27 | | 0.203634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083037 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.090191 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078686 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092384 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067301 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.063867 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068720 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065770 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068953 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062942 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.063954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.190581
|
||
|
||
Printed all double excitations greater than 0.060653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6037 %
|
||
|
||
Double Excitation Contribution : 8.3963 %
|
||
|
||
||T1||/||T2|| : 3.3030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.594905 |
|
||
| 3 1 | 2 2 | 26 | | 0.701482 |
|
||
| 3 1 | 4 2 | 28 | | 0.247249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061354 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069074 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080254 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062169 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076099 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.084198 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.072922 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083522 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060779 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063850 |
|
||
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191420
|
||
|
||
Printed all double excitations greater than 0.057953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4645 %
|
||
|
||
Double Excitation Contribution : 8.5355 %
|
||
|
||
||T1||/||T2|| : 3.2735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.921845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.091034 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.106765 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092928 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127654 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.090865 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068314 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076342 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.084900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.191274
|
||
|
||
Printed all double excitations greater than 0.058431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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 0.1604097469 4.3649712545
|
||
2 0.2500683427 6.8047057526
|
||
3 0.2884880312 7.8501586580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.894833515075709
|
||
@@ 3 2 -7.805174919272453
|
||
@@ 3 3 -7.766755230758624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 1.6512 %
|
||
|
||
||T1||/||T2|| : 7.7007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.687234 |
|
||
| 3 1 | 2 2 | 26 | | -0.593389 |
|
||
| 3 1 | 3 2 | 27 | | 0.314568 |
|
||
| 3 1 | 4 2 | 28 | | -0.205520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033445 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037269 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031674 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039556 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029275 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026810 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029525 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026770 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029594 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198335
|
||
|
||
|
||
Printed all double excitations greater than 0.025756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0463 %
|
||
|
||
||T1||/||T2|| : 6.9106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.701767 |
|
||
| 3 1 | 2 2 | 26 | | 0.603822 |
|
||
| 3 1 | 3 2 | 27 | | -0.207757 |
|
||
| 3 1 | 4 2 | 28 | | 0.253616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037636 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043027 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035889 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047760 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036720 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029593 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032203 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030810 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.032770 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.9505 %
|
||
|
||
||T1||/||T2|| : 7.0823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.376304 |
|
||
| 3 1 | 3 2 | 27 | | 0.885762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028203 |
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046558 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049156 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039159 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047688 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038875 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032532 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030355 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
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 0.2990893775 8.1386359640
|
||
2 0.5482108625 14.9175764085
|
||
3 0.5737693814 15.6130590856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.756153884506642
|
||
@@ 4 2 -7.507032399464364
|
||
@@ 4 3 -7.481473880580644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4162 %
|
||
|
||
Double Excitation Contribution : 8.5838 %
|
||
|
||
||T1||/||T2|| : 3.2634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.946005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.100765 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.111214 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096286 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117378 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086832 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.077618 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073217 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.191224
|
||
|
||
Printed all double excitations greater than 0.058596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.5115 %
|
||
|
||
Double Excitation Contribution : 35.4885 %
|
||
|
||
||T1||/||T2|| : 1.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.479869 |
|
||
| 4 1 | 3 2 | 14 | | 0.625684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.127189 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.154962 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.131568 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.154962 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.180077 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.163879 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.131568 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.163879 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.125139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9069
|
||
|
||
Printed all single excitations greater than 0.160638
|
||
|
||
Printed all double excitations greater than 0.119144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0513 %
|
||
|
||
Double Excitation Contribution : 20.9487 %
|
||
|
||
||T1||/||T2|| : 1.9426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.818522 |
|
||
| 4 1 | 3 2 | 14 | | 0.341350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.106203 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.109680 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.106675 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.109680 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092519 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.103340 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.106676 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.103340 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.102636 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.096597 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.103660 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091832 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.177822
|
||
|
||
Printed all double excitations greater than 0.091539
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
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 0.2988960074 8.1333740972
|
||
2 0.5592331944 15.2175093149
|
||
3 0.5788775966 15.7520606916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.756347254561825
|
||
@@ 4 2 -7.496010067631130
|
||
@@ 4 3 -7.476365665398623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.1345 %
|
||
|
||
||T1||/||T2|| : 6.7651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.978086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051277 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.056786 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048530 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060184 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044484 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040186 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037485 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.1037 %
|
||
|
||
||T1||/||T2|| : 6.8134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.756758 |
|
||
| 4 1 | 3 2 | 14 | | 0.616225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.039819 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043297 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038106 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043452 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031022 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.032735 |
|
||
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034661 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.030993 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033295 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.197880
|
||
|
||
|
||
Printed all double excitations greater than 0.029043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0046 % / 2.1197 %
|
||
|
||
||T1||/||T2|| : 6.7877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.622358 |
|
||
| 4 1 | 3 2 | 14 | | 0.764772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033300 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036560 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032143 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037556 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038028 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.041869 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034889 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043711 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032477 |
|
||
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
|
||
Printed all double excitations greater than 0.029150
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0552432619974397
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0553516919790713
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0553701499067358
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0553776833778237
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0553793875938222
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0553793611876738
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0553792514352711
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0553792644280016
|
||
Iter. 8: Coupled cluster CC3 energy : -8.0553792777750779
|
||
Iter. 9: Coupled cluster CC3 energy : -8.0553792799903938
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.055379279990
|
||
Final 2-norm of the CC vector function: 1.84580903D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9850879447
|
||
|
||
Total RSTAR energy: -8.0552432620
|
||
|
||
Total CC3 energy: -8.0553792800
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
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= 0.243737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1384911430 3.7685357026
|
||
2 0.2262552353 6.1567181385
|
||
3 0.2436644977 6.6304482654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.916888136963252
|
||
@@ 1 2 -7.829124044644137
|
||
@@ 1 3 -7.811714782286283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9186 %
|
||
|
||
Double Excitation Contribution : 9.0814 %
|
||
|
||
||T1||/||T2|| : 3.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.820506 |
|
||
| 1 1 | 2 2 | 46 | | -0.233476 |
|
||
| 1 1 | 3 2 | 47 | | -0.378155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.190703
|
||
|
||
Printed all double excitations greater than 0.060271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3278 %
|
||
|
||
Double Excitation Contribution : 8.6722 %
|
||
|
||
||T1||/||T2|| : 3.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.877443 |
|
||
| 1 1 | 3 2 | 47 | | -0.201642 |
|
||
| 1 1 | 6 2 | 50 | | 0.206599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.191131
|
||
|
||
Printed all double excitations greater than 0.058897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5067 %
|
||
|
||
Double Excitation Contribution : 7.4933 %
|
||
|
||
||T1||/||T2|| : 3.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.454355 |
|
||
| 1 1 | 3 2 | 47 | | 0.809423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.095079 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085001 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114540 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072664 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071458 |
|
||
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061550 |
|
||
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.192361
|
||
|
||
Printed all double excitations greater than 0.054748
|
||
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= 0.243664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138491 3.768536
|
||
2 0.226255 6.156718
|
||
3 0.243664 6.630448
|
||
|
||
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 -7.811714780979909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9186 %
|
||
|
||
Double Excitation Contribution : 9.0814 %
|
||
|
||
||T1||/||T2|| : 3.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.820506 |
|
||
| 1 1 | 2 2 | 46 | | -0.233476 |
|
||
| 1 1 | 3 2 | 47 | | -0.378155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.190703
|
||
|
||
Printed all double excitations greater than 0.060271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3278 %
|
||
|
||
Double Excitation Contribution : 8.6722 %
|
||
|
||
||T1||/||T2|| : 3.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.877443 |
|
||
| 1 1 | 3 2 | 47 | | -0.201642 |
|
||
| 1 1 | 6 2 | 50 | | 0.206599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.191131
|
||
|
||
Printed all double excitations greater than 0.058897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5067 %
|
||
|
||
Double Excitation Contribution : 7.4933 %
|
||
|
||
||T1||/||T2|| : 3.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.454355 |
|
||
| 1 1 | 3 2 | 47 | | 0.809423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.095079 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085001 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114540 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072664 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071458 |
|
||
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061550 |
|
||
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.192361
|
||
|
||
Printed all double excitations greater than 0.054748
|
||
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= 0.226255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138492 3.768564
|
||
2 0.226256 6.156728
|
||
|
||
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 -7.829123687042004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9186 %
|
||
|
||
Double Excitation Contribution : 9.0814 %
|
||
|
||
||T1||/||T2|| : 3.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.820506 |
|
||
| 1 1 | 2 2 | 46 | | -0.233475 |
|
||
| 1 1 | 3 2 | 47 | | -0.378155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.190703
|
||
|
||
Printed all double excitations greater than 0.060271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3278 %
|
||
|
||
Double Excitation Contribution : 8.6722 %
|
||
|
||
||T1||/||T2|| : 3.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.877444 |
|
||
| 1 1 | 3 2 | 47 | | -0.201641 |
|
||
| 1 1 | 6 2 | 50 | | 0.206599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.191131
|
||
|
||
Printed all double excitations greater than 0.058897
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138497 3.768703
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.916881978624458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9186 %
|
||
|
||
Double Excitation Contribution : 9.0814 %
|
||
|
||
||T1||/||T2|| : 3.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.820506 |
|
||
| 1 1 | 2 2 | 46 | | -0.233475 |
|
||
| 1 1 | 3 2 | 47 | | -0.378155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.190703
|
||
|
||
Printed all double excitations greater than 0.060271
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
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= 0.238500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1256524184 3.4191762339
|
||
2 0.2132422954 5.8026180300
|
||
3 0.2384771092 6.4892922434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.929726861591995
|
||
@@ 1 2 -7.842136984588519
|
||
@@ 1 3 -7.816902170802615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
|
||
|
||
||T1||/||T2|| : 8.7358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.812362 |
|
||
| 1 1 | 3 2 | 47 | | -0.458591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.6491 %
|
||
|
||
||T1||/||T2|| : 7.7156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.813785 |
|
||
| 1 1 | 3 2 | 47 | | -0.356949 |
|
||
| 1 1 | 4 2 | 48 | | 0.223318 |
|
||
| 1 1 | 7 2 | 51 | | -0.275178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0884 %
|
||
|
||
||T1||/||T2|| : 6.8389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.552220 |
|
||
| 1 1 | 2 2 | 46 | | 0.353604 |
|
||
| 1 1 | 3 2 | 47 | | 0.648151 |
|
||
| 1 1 | 6 2 | 50 | | 0.271612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068226 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035646 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044200 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029040 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029210 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.032059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028937
|
||
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= 0.238477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125652 3.419176
|
||
2 0.213242 5.802618
|
||
3 0.238477 6.489292
|
||
|
||
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 -7.816902171341667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
|
||
|
||
||T1||/||T2|| : 8.7358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.812362 |
|
||
| 1 1 | 3 2 | 47 | | -0.458591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.6491 %
|
||
|
||
||T1||/||T2|| : 7.7156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.813785 |
|
||
| 1 1 | 3 2 | 47 | | -0.356949 |
|
||
| 1 1 | 4 2 | 48 | | 0.223318 |
|
||
| 1 1 | 7 2 | 51 | | -0.275178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0884 %
|
||
|
||
||T1||/||T2|| : 6.8389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.552220 |
|
||
| 1 1 | 2 2 | 46 | | 0.353604 |
|
||
| 1 1 | 3 2 | 47 | | 0.648151 |
|
||
| 1 1 | 6 2 | 50 | | 0.271612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068226 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035646 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044200 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029040 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029210 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.032059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028937
|
||
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= 0.213242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125652 3.419161
|
||
2 0.213242 5.802606
|
||
|
||
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 -7.842137439349923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
|
||
|
||
||T1||/||T2|| : 8.7358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.812362 |
|
||
| 1 1 | 3 2 | 47 | | -0.458591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.6491 %
|
||
|
||
||T1||/||T2|| : 7.7156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.813785 |
|
||
| 1 1 | 3 2 | 47 | | -0.356949 |
|
||
| 1 1 | 4 2 | 48 | | 0.223318 |
|
||
| 1 1 | 7 2 | 51 | | -0.275178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025707
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125650 3.419108
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.929729361682995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
|
||
|
||
||T1||/||T2|| : 8.7358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.812362 |
|
||
| 1 1 | 3 2 | 47 | | -0.458591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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= 0.300230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1750209703 4.7625628688
|
||
2 0.2551662322 6.9434263806
|
||
3 0.3002017409 8.1689049125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.880358309648722
|
||
@@ 2 2 -7.800213047835039
|
||
@@ 2 3 -7.755177539077716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.738114 |
|
||
| 2 1 | 2 2 | 26 | | -0.543928 |
|
||
| 2 1 | 3 2 | 27 | | 0.203543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4843 %
|
||
|
||
Double Excitation Contribution : 8.5157 %
|
||
|
||
||T1||/||T2|| : 3.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.595545 |
|
||
| 2 1 | 2 2 | 26 | | 0.700066 |
|
||
| 2 1 | 4 2 | 28 | | 0.247426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
|
||
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191295
|
||
|
||
Printed all double excitations greater than 0.058363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3663 %
|
||
|
||
Double Excitation Contribution : 8.6337 %
|
||
|
||
||T1||/||T2|| : 3.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.921374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.191171
|
||
|
||
Printed all double excitations greater than 0.058766
|
||
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= 0.300202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175021 4.762563
|
||
2 0.255166 6.943426
|
||
3 0.300202 8.168905
|
||
|
||
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 -7.755177538458696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.738114 |
|
||
| 2 1 | 2 2 | 26 | | -0.543928 |
|
||
| 2 1 | 3 2 | 27 | | 0.203543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4843 %
|
||
|
||
Double Excitation Contribution : 8.5157 %
|
||
|
||
||T1||/||T2|| : 3.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.595545 |
|
||
| 2 1 | 2 2 | 26 | | 0.700066 |
|
||
| 2 1 | 4 2 | 28 | | 0.247426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
|
||
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191295
|
||
|
||
Printed all double excitations greater than 0.058363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3663 %
|
||
|
||
Double Excitation Contribution : 8.6337 %
|
||
|
||
||T1||/||T2|| : 3.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.921374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.191171
|
||
|
||
Printed all double excitations greater than 0.058766
|
||
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= 0.255166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175023 4.762617
|
||
2 0.255168 6.943464
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.800211661058562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.738121 |
|
||
| 2 1 | 2 2 | 26 | | -0.543920 |
|
||
| 2 1 | 3 2 | 27 | | 0.203542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4843 %
|
||
|
||
Double Excitation Contribution : 8.5157 %
|
||
|
||
||T1||/||T2|| : 3.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.595538 |
|
||
| 2 1 | 2 2 | 26 | | 0.700072 |
|
||
| 2 1 | 4 2 | 28 | | 0.247428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080763 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062369 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077045 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085075 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083982 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060768 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
|
||
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191295
|
||
|
||
Printed all double excitations greater than 0.058363
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175026 4.762712
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.880352843924651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.738121 |
|
||
| 2 1 | 2 2 | 26 | | -0.543920 |
|
||
| 2 1 | 3 2 | 27 | | 0.203542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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= 0.288488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1603665531 4.3637958914
|
||
2 0.2500413361 6.8039708650
|
||
3 0.2884699142 7.8496656672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.895012726869164
|
||
@@ 2 2 -7.805337943888675
|
||
@@ 2 3 -7.766909365829901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.686898 |
|
||
| 2 1 | 2 2 | 26 | | -0.593557 |
|
||
| 2 1 | 3 2 | 27 | | 0.314340 |
|
||
| 2 1 | 4 2 | 28 | | -0.205832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
|
||
|
||
||T1||/||T2|| : 6.8610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.701945 |
|
||
| 2 1 | 2 2 | 26 | | 0.603585 |
|
||
| 2 1 | 3 2 | 27 | | -0.207063 |
|
||
| 2 1 | 4 2 | 28 | | 0.253745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
|
||
|
||
||T1||/||T2|| : 7.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.375323 |
|
||
| 2 1 | 3 2 | 27 | | 0.886003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028168
|
||
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= 0.288470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160367 4.363796
|
||
2 0.250041 6.803971
|
||
3 0.288470 7.849666
|
||
|
||
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 -7.766909366218711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.686898 |
|
||
| 2 1 | 2 2 | 26 | | -0.593557 |
|
||
| 2 1 | 3 2 | 27 | | 0.314340 |
|
||
| 2 1 | 4 2 | 28 | | -0.205832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
|
||
|
||
||T1||/||T2|| : 6.8610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.701945 |
|
||
| 2 1 | 2 2 | 26 | | 0.603585 |
|
||
| 2 1 | 3 2 | 27 | | -0.207063 |
|
||
| 2 1 | 4 2 | 28 | | 0.253745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
|
||
|
||
||T1||/||T2|| : 7.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.375323 |
|
||
| 2 1 | 3 2 | 27 | | 0.886003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028168
|
||
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= 0.250041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160366 4.363781
|
||
2 0.250041 6.803951
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.805338684283854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.686900 |
|
||
| 2 1 | 2 2 | 26 | | -0.593555 |
|
||
| 2 1 | 3 2 | 27 | | 0.314339 |
|
||
| 2 1 | 4 2 | 28 | | -0.205831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0752 %
|
||
|
||
||T1||/||T2|| : 6.8610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.701943 |
|
||
| 2 1 | 2 2 | 26 | | 0.603586 |
|
||
| 2 1 | 3 2 | 27 | | -0.207064 |
|
||
| 2 1 | 4 2 | 28 | | 0.253745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028846
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160365 4.363748
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.895014502862294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.686900 |
|
||
| 2 1 | 2 2 | 26 | | -0.593555 |
|
||
| 2 1 | 3 2 | 27 | | 0.314339 |
|
||
| 2 1 | 4 2 | 28 | | -0.205831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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= 0.300230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1750209703 4.7625628688
|
||
2 0.2551662322 6.9434263806
|
||
3 0.3002017409 8.1689049125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.880358309648722
|
||
@@ 3 2 -7.800213047835043
|
||
@@ 3 3 -7.755177539077738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.738114 |
|
||
| 3 1 | 2 2 | 26 | | -0.543928 |
|
||
| 3 1 | 3 2 | 27 | | 0.203543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4843 %
|
||
|
||
Double Excitation Contribution : 8.5157 %
|
||
|
||
||T1||/||T2|| : 3.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.595545 |
|
||
| 3 1 | 2 2 | 26 | | 0.700066 |
|
||
| 3 1 | 4 2 | 28 | | 0.247426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
|
||
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191295
|
||
|
||
Printed all double excitations greater than 0.058363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3663 %
|
||
|
||
Double Excitation Contribution : 8.6337 %
|
||
|
||
||T1||/||T2|| : 3.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.921374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.191171
|
||
|
||
Printed all double excitations greater than 0.058766
|
||
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= 0.300202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175021 4.762563
|
||
2 0.255166 6.943426
|
||
3 0.300202 8.168905
|
||
|
||
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 -7.755177538458717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.738114 |
|
||
| 3 1 | 2 2 | 26 | | -0.543928 |
|
||
| 3 1 | 3 2 | 27 | | 0.203543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4843 %
|
||
|
||
Double Excitation Contribution : 8.5157 %
|
||
|
||
||T1||/||T2|| : 3.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.595545 |
|
||
| 3 1 | 2 2 | 26 | | 0.700066 |
|
||
| 3 1 | 4 2 | 28 | | 0.247426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
|
||
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191295
|
||
|
||
Printed all double excitations greater than 0.058363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3663 %
|
||
|
||
Double Excitation Contribution : 8.6337 %
|
||
|
||
||T1||/||T2|| : 3.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.921374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.191171
|
||
|
||
Printed all double excitations greater than 0.058766
|
||
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= 0.255166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175023 4.762617
|
||
2 0.255168 6.943464
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.800211661058564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.738121 |
|
||
| 3 1 | 2 2 | 26 | | -0.543920 |
|
||
| 3 1 | 3 2 | 27 | | 0.203542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4843 %
|
||
|
||
Double Excitation Contribution : 8.5157 %
|
||
|
||
||T1||/||T2|| : 3.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.595538 |
|
||
| 3 1 | 2 2 | 26 | | 0.700072 |
|
||
| 3 1 | 4 2 | 28 | | 0.247428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080763 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062369 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077045 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085075 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083982 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060768 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
|
||
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191295
|
||
|
||
Printed all double excitations greater than 0.058363
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175026 4.762712
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.880352843924651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6596 %
|
||
|
||
Double Excitation Contribution : 9.3404 %
|
||
|
||
||T1||/||T2|| : 3.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.738121 |
|
||
| 3 1 | 2 2 | 26 | | -0.543920 |
|
||
| 3 1 | 3 2 | 27 | | 0.203542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.190431
|
||
|
||
Printed all double excitations greater than 0.061124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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= 0.288488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1603665531 4.3637958914
|
||
2 0.2500413361 6.8039708650
|
||
3 0.2884699142 7.8496656672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.895012726869165
|
||
@@ 3 2 -7.805337943888676
|
||
@@ 3 3 -7.766909365829918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.686898 |
|
||
| 3 1 | 2 2 | 26 | | -0.593557 |
|
||
| 3 1 | 3 2 | 27 | | 0.314340 |
|
||
| 3 1 | 4 2 | 28 | | -0.205832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
|
||
|
||
||T1||/||T2|| : 6.8610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.701945 |
|
||
| 3 1 | 2 2 | 26 | | 0.603585 |
|
||
| 3 1 | 3 2 | 27 | | -0.207063 |
|
||
| 3 1 | 4 2 | 28 | | 0.253745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
|
||
|
||
||T1||/||T2|| : 7.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.375323 |
|
||
| 3 1 | 3 2 | 27 | | 0.886003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028168
|
||
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= 0.288470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160367 4.363796
|
||
2 0.250041 6.803971
|
||
3 0.288470 7.849666
|
||
|
||
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 -7.766909366218727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.686898 |
|
||
| 3 1 | 2 2 | 26 | | -0.593557 |
|
||
| 3 1 | 3 2 | 27 | | 0.314340 |
|
||
| 3 1 | 4 2 | 28 | | -0.205832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
|
||
|
||
||T1||/||T2|| : 6.8610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.701945 |
|
||
| 3 1 | 2 2 | 26 | | 0.603585 |
|
||
| 3 1 | 3 2 | 27 | | -0.207063 |
|
||
| 3 1 | 4 2 | 28 | | 0.253745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
|
||
|
||
||T1||/||T2|| : 7.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.375323 |
|
||
| 3 1 | 3 2 | 27 | | 0.886003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028168
|
||
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= 0.250041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160366 4.363781
|
||
2 0.250041 6.803951
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.805338684283857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.686900 |
|
||
| 3 1 | 2 2 | 26 | | -0.593555 |
|
||
| 3 1 | 3 2 | 27 | | 0.314339 |
|
||
| 3 1 | 4 2 | 28 | | -0.205831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.0752 %
|
||
|
||
||T1||/||T2|| : 6.8610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.701943 |
|
||
| 3 1 | 2 2 | 26 | | 0.603586 |
|
||
| 3 1 | 3 2 | 27 | | -0.207064 |
|
||
| 3 1 | 4 2 | 28 | | 0.253745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028846
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160365 4.363748
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.895014502862294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.6346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.686900 |
|
||
| 3 1 | 2 2 | 26 | | -0.593555 |
|
||
| 3 1 | 3 2 | 27 | | 0.314339 |
|
||
| 3 1 | 4 2 | 28 | | -0.205831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
|
||
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
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= 0.573769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2990535918 8.1376621853
|
||
2 0.5466285141 14.8745185181
|
||
3 0.5730794141 15.5942841207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.756325688208738
|
||
@@ 4 2 -7.508750765860509
|
||
@@ 4 3 -7.482299865860476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3057 %
|
||
|
||
Double Excitation Contribution : 8.6943 %
|
||
|
||
||T1||/||T2|| : 3.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.945410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096783 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.191108
|
||
|
||
Printed all double excitations greater than 0.058972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.9533 %
|
||
|
||
Double Excitation Contribution : 40.0467 %
|
||
|
||
||T1||/||T2|| : 1.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.451961 |
|
||
| 4 1 | 3 2 | 14 | | 0.610694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170254 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170254 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195065 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175229 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175229 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9013
|
||
|
||
Printed all single excitations greater than 0.154859
|
||
|
||
Printed all double excitations greater than 0.126565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.3663 %
|
||
|
||
Double Excitation Contribution : 22.6337 %
|
||
|
||
||T1||/||T2|| : 1.8488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.830155 |
|
||
| 4 1 | 3 2 | 14 | | 0.283086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.116657 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.119914 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.112879 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.119913 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.099703 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.107242 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.112878 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.107242 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.101676 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.099952 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.106869 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.103171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.175916
|
||
|
||
Printed all double excitations greater than 0.095150
|
||
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= 0.573079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299054 8.137663
|
||
2 0.546629 14.874526
|
||
3 0.573080 15.594287
|
||
|
||
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 -7.482299747201323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3057 %
|
||
|
||
Double Excitation Contribution : 8.6943 %
|
||
|
||
||T1||/||T2|| : 3.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.945410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096783 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.191108
|
||
|
||
Printed all double excitations greater than 0.058972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.9536 %
|
||
|
||
Double Excitation Contribution : 40.0464 %
|
||
|
||
||T1||/||T2|| : 1.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.451965 |
|
||
| 4 1 | 3 2 | 14 | | 0.610692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170253 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170253 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195064 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175228 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175228 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9013
|
||
|
||
Printed all single excitations greater than 0.154859
|
||
|
||
Printed all double excitations greater than 0.126565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.3661 %
|
||
|
||
Double Excitation Contribution : 22.6339 %
|
||
|
||
||T1||/||T2|| : 1.8488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.830153 |
|
||
| 4 1 | 3 2 | 14 | | 0.283089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.116658 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.119914 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.112879 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.119914 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.099704 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.107243 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.112879 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.107243 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.101677 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.099951 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.106869 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.103171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.175916
|
||
|
||
Printed all double excitations greater than 0.095150
|
||
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= 0.546629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299054 8.137681
|
||
2 0.546639 14.874792
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.508740723159851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3057 %
|
||
|
||
Double Excitation Contribution : 8.6943 %
|
||
|
||
||T1||/||T2|| : 3.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.945411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096784 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.191108
|
||
|
||
Printed all double excitations greater than 0.058972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.9536 %
|
||
|
||
Double Excitation Contribution : 40.0464 %
|
||
|
||
||T1||/||T2|| : 1.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.451966 |
|
||
| 4 1 | 3 2 | 14 | | 0.610692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170253 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170253 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195064 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175228 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175228 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9013
|
||
|
||
Printed all single excitations greater than 0.154859
|
||
|
||
Printed all double excitations greater than 0.126565
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299061 8.137854
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.756318645905887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3111 %
|
||
|
||
Double Excitation Contribution : 8.6889 %
|
||
|
||
||T1||/||T2|| : 3.2418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.945439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101823 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112234 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096755 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118031 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086930 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078256 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073480 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.191114
|
||
|
||
Printed all double excitations greater than 0.058954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
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= 0.578878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2988874228 8.1331404963
|
||
2 0.5591950027 15.2164700680
|
||
3 0.5788381246 15.7509866043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.756491857228064
|
||
@@ 4 2 -7.496184277245193
|
||
@@ 4 3 -7.476541155374564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
|
||
|
||
||T1||/||T2|| : 6.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 2.1389 %
|
||
|
||
||T1||/||T2|| : 6.7554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.757927 |
|
||
| 4 1 | 3 2 | 14 | | 0.614498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 |
|
||
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.1557 %
|
||
|
||
||T1||/||T2|| : 6.7292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.620353 |
|
||
| 4 1 | 3 2 | 14 | | 0.766159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033638 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036868 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032294 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037712 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038489 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.042334 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035135 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044064 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032579 |
|
||
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029398
|
||
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= 0.578838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298887 8.133140
|
||
2 0.559195 15.216470
|
||
3 0.578838 15.750987
|
||
|
||
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 -7.476541156245185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
|
||
|
||
||T1||/||T2|| : 6.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 2.1389 %
|
||
|
||
||T1||/||T2|| : 6.7554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.757927 |
|
||
| 4 1 | 3 2 | 14 | | 0.614498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 |
|
||
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 2.1557 %
|
||
|
||
||T1||/||T2|| : 6.7292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.620353 |
|
||
| 4 1 | 3 2 | 14 | | 0.766159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033638 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036868 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032294 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037712 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038489 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.042334 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035135 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044064 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032579 |
|
||
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029398
|
||
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= 0.559195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298887 8.133126
|
||
2 0.559195 15.216459
|
||
|
||
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 -7.496184698288467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
|
||
|
||
||T1||/||T2|| : 6.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 2.1389 %
|
||
|
||
||T1||/||T2|| : 6.7554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.757927 |
|
||
| 4 1 | 3 2 | 14 | | 0.614498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 |
|
||
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029287
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298880 8.132951
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.756498817286178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
|
||
|
||
||T1||/||T2|| : 6.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029453
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9850879447
|
||
Total MP2 energy: -8.0434438795
|
||
Total CC2 energy: -8.0435567656
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1475024 | 4.01374 | 32373.032 | 95.91 |
|
||
| ^1A1 | 2 | 0.2330086 | 6.34049 | 51139.470 | 95.65 |
|
||
| ^1A1 | 3 | 0.2494310 | 6.78736 | 54743.768 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1294633 | 3.52288 | 28413.908 | 99.47 |
|
||
| ^3A1 | 2 | 0.2174064 | 5.91593 | 47715.196 | 99.28 |
|
||
| ^3A1 | 3 | 0.2432297 | 6.61862 | 53382.739 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1835704 | 4.99520 | 40289.043 | 95.39 |
|
||
| ^1B1 | 2 | 0.2614218 | 7.11365 | 57375.450 | 95.52 |
|
||
| ^1B1 | 3 | 0.3082678 | 8.38839 | 67656.969 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1663683 | 4.52711 | 36513.613 | 99.42 |
|
||
| ^3B1 | 2 | 0.2552871 | 6.94672 | 56029.050 | 98.96 |
|
||
| ^3B1 | 3 | 0.2951246 | 8.03075 | 64772.359 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1835704 | 4.99520 | 40289.043 | 95.39 |
|
||
| ^1B2 | 2 | 0.2614218 | 7.11365 | 57375.450 | 95.52 |
|
||
| ^1B2 | 3 | 0.3082678 | 8.38839 | 67656.969 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1663683 | 4.52711 | 36513.613 | 99.42 |
|
||
| ^3B2 | 2 | 0.2552871 | 6.94672 | 56029.050 | 98.96 |
|
||
| ^3B2 | 3 | 0.2951246 | 8.03075 | 64772.359 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3060242 | 8.32734 | 67164.542 | 95.53 |
|
||
| ^1A2 | 2 | 0.5673497 | 15.43837 | 124518.856 | 94.94 |
|
||
| ^1A2 | 3 | 0.5887643 | 16.02109 | 129218.836 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3069483 | 8.35249 | 67367.367 | 99.11 |
|
||
| ^3A2 | 2 | 0.5677385 | 15.44895 | 124604.206 | 99.19 |
|
||
| ^3A2 | 3 | 0.5873846 | 15.98355 | 128916.016 | 99.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8960543785
|
||
2 ^1A1 -7.8105481945
|
||
3 ^1A1 -7.7941258032
|
||
1 ^3A1 -7.9140934752
|
||
2 ^3A1 -7.8261503332
|
||
3 ^3A1 -7.8003271058
|
||
1 ^1B1 -7.8599863749
|
||
2 ^1B1 -7.7821349776
|
||
3 ^1B1 -7.7352889293
|
||
1 ^3B1 -7.8771885034
|
||
2 ^3B1 -7.7882696285
|
||
3 ^3B1 -7.7484321796
|
||
1 ^1B2 -7.8599863749
|
||
2 ^1B2 -7.7821349776
|
||
3 ^1B2 -7.7352889293
|
||
1 ^3B2 -7.8771885034
|
||
2 ^3B2 -7.7882696285
|
||
3 ^3B2 -7.7484321796
|
||
1 ^1A2 -7.7375325927
|
||
2 ^1A2 -7.4762071091
|
||
3 ^1A2 -7.4547924227
|
||
1 ^3A2 -7.7366084535
|
||
2 ^3A2 -7.4758182256
|
||
3 ^3A2 -7.4561721718
|
||
|
||
|
||
Total SCF energy: -7.9850879447
|
||
Total RSTAR energy: -8.0435567656
|
||
Total CCSD energy: -8.0552432620
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1387758 | 3.77628 | 30457.771 | 91.12 |
|
||
| ^1A1 | 2 | 0.2262867 | 6.15757 | 49664.191 | 91.42 |
|
||
| ^1A1 | 3 | 0.2437369 | 6.63242 | 53494.055 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1256726 | 3.41973 | 27581.950 | 98.73 |
|
||
| ^3A1 | 2 | 0.2132286 | 5.80225 | 46798.274 | 98.37 |
|
||
| ^3A1 | 3 | 0.2385003 | 6.48992 | 52344.776 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1751653 | 4.76649 | 38444.340 | 90.80 |
|
||
| ^1B1 | 2 | 0.2552423 | 6.94550 | 56019.201 | 91.60 |
|
||
| ^1B1 | 3 | 0.3002304 | 8.16968 | 65892.946 | 91.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1604097 | 4.36497 | 35205.870 | 98.34 |
|
||
| ^3B1 | 2 | 0.2500683 | 6.80471 | 54883.657 | 97.95 |
|
||
| ^3B1 | 3 | 0.2884880 | 7.85016 | 63315.804 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1751653 | 4.76649 | 38444.340 | 90.80 |
|
||
| ^1B2 | 2 | 0.2552423 | 6.94550 | 56019.201 | 91.60 |
|
||
| ^1B2 | 3 | 0.3002304 | 8.16968 | 65892.946 | 91.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1604097 | 4.36497 | 35205.870 | 98.34 |
|
||
| ^3B2 | 2 | 0.2500683 | 6.80471 | 54883.657 | 97.95 |
|
||
| ^3B2 | 3 | 0.2884880 | 7.85016 | 63315.804 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2990894 | 8.13864 | 65642.530 | 91.42 |
|
||
| ^1A2 | 2 | 0.5482109 | 14.91758 | 120318.376 | 64.51 |
|
||
| ^1A2 | 3 | 0.5737694 | 15.61306 | 125927.822 | 79.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2988960 | 8.13337 | 65600.090 | 97.86 |
|
||
| ^3A2 | 2 | 0.5592332 | 15.21751 | 122737.498 | 97.89 |
|
||
| ^3A2 | 3 | 0.5788776 | 15.75206 | 127048.946 | 97.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.9164674460
|
||
2 ^1A1 -7.8289565540
|
||
3 ^1A1 -7.8115064111
|
||
1 ^3A1 -7.9295706495
|
||
2 ^3A1 -7.8420146364
|
||
3 ^3A1 -7.8167429122
|
||
1 ^1B1 -7.8800779580
|
||
2 ^1B1 -7.8000009984
|
||
3 ^1B1 -7.7550129072
|
||
1 ^3B1 -7.8948335151
|
||
2 ^3B1 -7.8051749193
|
||
3 ^3B1 -7.7667552308
|
||
1 ^1B2 -7.8800779580
|
||
2 ^1B2 -7.8000009984
|
||
3 ^1B2 -7.7550129072
|
||
1 ^3B2 -7.8948335151
|
||
2 ^3B2 -7.8051749193
|
||
3 ^3B2 -7.7667552308
|
||
1 ^1A2 -7.7561538845
|
||
2 ^1A2 -7.5070323995
|
||
3 ^1A2 -7.4814738806
|
||
1 ^3A2 -7.7563472546
|
||
2 ^3A2 -7.4960100676
|
||
3 ^3A2 -7.4763656654
|
||
|
||
|
||
Total SCF energy: -7.9850879447
|
||
Total RSTAR energy: -8.0552432620
|
||
Total CC3 energy: -8.0553792800
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1384973 | 3.76870 | 30396.644 | 90.92 |
|
||
| ^1A1 | 2 | 0.2262556 | 6.15673 | 49657.362 | 91.33 |
|
||
| ^1A1 | 3 | 0.2436645 | 6.63045 | 53478.176 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1256499 | 3.41911 | 27576.969 | 98.71 |
|
||
| ^3A1 | 2 | 0.2132418 | 5.80261 | 46801.174 | 98.35 |
|
||
| ^3A1 | 3 | 0.2384771 | 6.48929 | 52339.675 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1750264 | 4.76271 | 38413.862 | 90.66 |
|
||
| ^1B1 | 2 | 0.2551676 | 6.94346 | 56002.819 | 91.48 |
|
||
| ^1B1 | 3 | 0.3002017 | 8.16890 | 65886.666 | 91.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1603648 | 4.36375 | 35196.000 | 98.31 |
|
||
| ^3B1 | 2 | 0.2500406 | 6.80395 | 54877.567 | 97.92 |
|
||
| ^3B1 | 3 | 0.2884699 | 7.84967 | 63311.827 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1750264 | 4.76271 | 38413.862 | 90.66 |
|
||
| ^1B2 | 2 | 0.2551676 | 6.94346 | 56002.819 | 91.48 |
|
||
| ^1B2 | 3 | 0.3002017 | 8.16890 | 65886.666 | 91.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1603648 | 4.36375 | 35196.000 | 98.31 |
|
||
| ^3B2 | 2 | 0.2500406 | 6.80395 | 54877.567 | 97.92 |
|
||
| ^3B2 | 3 | 0.2884699 | 7.84967 | 63311.827 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2990606 | 8.13785 | 65636.222 | 91.31 |
|
||
| ^1A2 | 2 | 0.5466386 | 14.87479 | 119973.295 | 59.95 |
|
||
| ^1A2 | 3 | 0.5730795 | 15.59429 | 125776.418 | 77.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2988805 | 8.13295 | 65596.679 | 97.83 |
|
||
| ^3A2 | 2 | 0.5591946 | 15.21646 | 122729.024 | 97.86 |
|
||
| ^3A2 | 3 | 0.5788381 | 15.75099 | 127040.283 | 97.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.9168819786
|
||
2 ^1A1 -7.8291236870
|
||
3 ^1A1 -7.8117147810
|
||
1 ^3A1 -7.9297293617
|
||
2 ^3A1 -7.8421374393
|
||
3 ^3A1 -7.8169021713
|
||
1 ^1B1 -7.8803528439
|
||
2 ^1B1 -7.8002116611
|
||
3 ^1B1 -7.7551775385
|
||
1 ^3B1 -7.8950145029
|
||
2 ^3B1 -7.8053386843
|
||
3 ^3B1 -7.7669093662
|
||
1 ^1B2 -7.8803528439
|
||
2 ^1B2 -7.8002116611
|
||
3 ^1B2 -7.7551775385
|
||
1 ^3B2 -7.8950145029
|
||
2 ^3B2 -7.8053386843
|
||
3 ^3B2 -7.7669093662
|
||
1 ^1A2 -7.7563186459
|
||
2 ^1A2 -7.5087407232
|
||
3 ^1A2 -7.4822997472
|
||
1 ^3A2 -7.7564988173
|
||
2 ^3A2 -7.4961846983
|
||
3 ^3A2 -7.4765411562
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 2871.259 729.854
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:50:06 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 47 minutes 55 seconds
|
||
Total wall time used in DALTON: 12 minutes 11 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:50:06 2020
|
||
Host name : nazare095.cluster
|