8155 lines
335 KiB
Plaintext
8155 lines
335 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
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.
|
||
|
||
If results obtained with this code are published,
|
||
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,
|
||
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,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
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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|
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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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
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)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
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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||
|
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Date and time (Linux) : Wed Oct 9 17:19:51 2019
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Host name : nazare064.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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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
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
|
||
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 2.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
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||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 3 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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||
|
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Atomic type no. 2
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||
--------------------
|
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
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-pVDZ"
|
||
|
||
|
||
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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||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.25120796 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.74879204 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
|
||
-----+--------------------
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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 -0.2512079643
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
|
||
|
||
|
||
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 : 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.987087 0.000000 1.000000 0.000000
|
||
IC 0.987087 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 511990.19 MHz ( 17.078155 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.99516814 2.52946495 8.43738688
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 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
|
||
-2.513478 -0.562599 -0.161722 -0.066201
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:52 2019
|
||
Host name : nazare064.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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** 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 )
|
||
@ 1 -7.88061827570 4.77D-01 -7.88D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.923968
|
||
@ MULPOP Li 0.59; H -0.59;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.90385593199 1.31D-01 -2.32D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.947266
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.90656551628 3.03D-02 -2.71D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.952575
|
||
@ MULPOP Li -0.18; H 0.18;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.90694313416 7.89D-03 -3.78D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.953336
|
||
@ MULPOP Li -0.20; H 0.20;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.90698057860 1.83D-03 -3.74D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.953495
|
||
@ MULPOP Li -0.20; H 0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.90698279071 1.77D-04 -2.21D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.953534
|
||
@ MULPOP Li -0.20; H 0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.90698280593 2.00D-05 -1.52D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.953543
|
||
@ MULPOP Li -0.20; H 0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.90698280604 2.45D-06 -1.11D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.953543
|
||
@ MULPOP Li -0.20; H 0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.90698280604 3.83D-07 -1.88D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.906982806045 3.83D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43500521 -0.32188980 0.00786111 0.09448412 0.14880930
|
||
0.33257321 0.37646623 0.68131500 0.92597444 1.36447025
|
||
2.31700192
|
||
|
||
2 B1 0.04608154 0.18477533 0.37038462 1.80536677
|
||
|
||
3 B2 0.04608154 0.18477533 0.37038462 1.80536677
|
||
|
||
4 A2 0.37646623
|
||
|
||
E(LUMO) : 0.00786111 au (symmetry 1)
|
||
- E(HOMO) : -0.32188980 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32975091 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.906982806045
|
||
@ Nuclear repulsion: 1.500000000000
|
||
@ Electronic energy: -9.406982806045
|
||
|
||
@ Final gradient norm: 0.000000382917
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:52 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9881 -0.0310 -0.0523 0.0374 -0.1143 -0.0794 0.0000
|
||
2 Li :s -0.0189 0.5016 0.0466 0.1044 -0.6427 -0.2145 0.0000
|
||
3 Li :s -0.0003 0.0302 0.8830 -0.7768 1.4523 0.3361 -0.0000
|
||
4 Li :pz -0.0175 0.4352 -0.1109 0.4341 1.0186 -0.2885 0.0000
|
||
5 Li :pz 0.0043 -0.0503 -0.5150 -1.0584 -0.4171 0.1901 0.0000
|
||
6 Li :dxx 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 -0.5000
|
||
7 Li :dyy 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 0.5000
|
||
8 Li :dzz -0.0023 0.0371 0.0186 0.0351 -0.1252 0.4687 0.0000
|
||
9 H :s 0.0281 0.7975 -0.1422 0.1655 -0.0520 0.1787 -0.0000
|
||
10 H :s 0.0049 -0.4033 -0.1377 0.1964 -0.5371 -0.1512 -0.0000
|
||
11 H :pz -0.0017 -0.0291 0.0153 -0.0115 0.0543 -0.0160 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.4450 0.2349 -2.8092 3.8581
|
||
2 Li :s 2.4424 1.5020 -7.0445 8.8643
|
||
3 Li :s 0.5632 0.0972 0.8015 -0.7882
|
||
4 Li :pz -0.5726 0.0037 -3.4255 3.7856
|
||
5 Li :pz 0.2190 -0.2933 0.4155 -0.4889
|
||
6 Li :dxx -0.7478 -0.6415 0.9897 -1.2580
|
||
7 Li :dyy -0.7478 -0.6415 0.9897 -1.2580
|
||
8 Li :dzz -1.0444 -0.5277 -0.2661 -0.2050
|
||
9 H :s 0.9133 -2.3073 0.6921 -0.2174
|
||
10 H :s -0.4464 2.9205 5.0236 -6.1900
|
||
11 H :pz 0.0099 0.1677 0.5263 1.0680
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0527 -1.2746 0.1323 -0.3722
|
||
2 Li :px 0.9639 0.8476 -0.0382 0.1491
|
||
3 Li :dxz -0.0517 0.0969 1.0006 -0.3450
|
||
4 H :px 0.0122 -0.0035 -0.0199 1.1047
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0527 -1.2746 0.1323 -0.3722
|
||
2 Li :py 0.9639 0.8476 -0.0382 0.1491
|
||
3 Li :dyz -0.0517 0.0969 1.0006 -0.3450
|
||
4 H :py 0.0122 -0.0035 -0.0199 1.1047
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:52 2019
|
||
Host name : nazare064.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 : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9359080934093944
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9359068065000109
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9359998152832194
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9360056799448913
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9360027477897983
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9360031741895423
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9360032091029824
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9360031884914291
|
||
Iter. 8: Coupled cluster CC2 energy : -7.9360031882187103
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.936003188219
|
||
Final 2-norm of the CC vector function: 3.37675545D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9069828060
|
||
|
||
Total MP2 energy: -7.9359080934
|
||
|
||
Total CC2 energy: -7.9360031882
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1496310871 4.0716690003
|
||
2 0.2558845134 6.9629718080
|
||
3 0.2869872379 7.8093199934
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.786372101138269
|
||
@@ 1 2 -7.680118674800482
|
||
@@ 1 3 -7.649015950334568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5999 %
|
||
|
||
Double Excitation Contribution : 3.4001 %
|
||
|
||
||T1||/||T2|| : 5.3302
|
||
|
||
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 | 10 | | 0.919512 |
|
||
| 1 1 | 3 2 | 12 | | -0.309879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.079027 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.107244 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077041 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.049518 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.054787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196570
|
||
|
||
Printed all double excitations greater than 0.036879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0335 %
|
||
|
||
Double Excitation Contribution : 2.9665 %
|
||
|
||
||T1||/||T2|| : 5.7193
|
||
|
||
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 | 11 | | 0.967177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049609 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.115749 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054295 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.059661 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.055791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197011
|
||
|
||
Printed all double excitations greater than 0.034447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1812 %
|
||
|
||
Double Excitation Contribution : 3.8188 %
|
||
|
||
||T1||/||T2|| : 5.0186
|
||
|
||
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 | 10 | | 0.323797 |
|
||
| 1 1 | 3 2 | 12 | | 0.914554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.039348 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.044961 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.086459 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.102110 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.078501 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.049375 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.061535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196144
|
||
|
||
Printed all double excitations greater than 0.039083
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1306082520 3.5540313257
|
||
2 0.2259015722 6.1470944757
|
||
3 0.2867231431 7.8021336086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.805394936236659
|
||
@@ 1 2 -7.710101615984053
|
||
@@ 1 3 -7.649280045126893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 0.4889 %
|
||
|
||
||T1||/||T2|| : 14.2172
|
||
|
||
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 | 10 | | 0.878312 |
|
||
| 1 1 | 2 2 | 11 | | -0.346341 |
|
||
| 1 1 | 3 2 | 12 | | -0.272468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.035649 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035179 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.024375 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.028552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 0.6393 %
|
||
|
||
||T1||/||T2|| : 12.4459
|
||
|
||
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 | 10 | | 0.302187 |
|
||
| 1 1 | 2 2 | 11 | | 0.904330 |
|
||
| 1 1 | 3 2 | 12 | | -0.234666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052475 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.016784 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026342 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.032090 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.9055 %
|
||
|
||
||T1||/||T2|| : 10.4418
|
||
|
||
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 | 10 | | 0.340971 |
|
||
| 1 1 | 3 2 | 12 | | 0.922585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036917 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.034146 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.048861 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.038715 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.027200 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1898047118 5.1648489364
|
||
2 0.2940917217 8.0026428313
|
||
3 0.4612379134 12.5509220735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.746198476463582
|
||
@@ 2 2 -7.641911466550768
|
||
@@ 2 3 -7.474765274825493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7733 %
|
||
|
||
Double Excitation Contribution : 4.2267 %
|
||
|
||
||T1||/||T2|| : 4.7602
|
||
|
||
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 | 5 | | 0.895833 |
|
||
| 2 1 | 2 2 | 6 | | -0.391524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087553 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.112666 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.081941 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059392 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.060222 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195728
|
||
|
||
Printed all double excitations greater than 0.041118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3471 %
|
||
|
||
Double Excitation Contribution : 3.6529 %
|
||
|
||
||T1||/||T2|| : 5.1357
|
||
|
||
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 | 5 | | 0.389758 |
|
||
| 2 1 | 2 2 | 6 | | 0.900495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040763 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070657 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070794 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.081245 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.084955 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.040332 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.061481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0514 %
|
||
|
||
Double Excitation Contribution : 2.9486 %
|
||
|
||
||T1||/||T2|| : 5.7371
|
||
|
||
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 | 7 | | 0.984140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.036188 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036271 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052838 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084402 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.067267 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.066532 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.197029
|
||
|
||
Printed all double excitations greater than 0.034343
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1657578626 4.5105008842
|
||
2 0.2782221484 7.5708097747
|
||
3 0.4168367303 11.3427044214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.770245325649686
|
||
@@ 2 2 -7.657781039861532
|
||
@@ 2 3 -7.519166457905163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 0.5111 %
|
||
|
||
||T1||/||T2|| : 13.9212
|
||
|
||
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 | 5 | | 0.813964 |
|
||
| 2 1 | 2 2 | 6 | | -0.542506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.025503 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039456 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027144 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.024048 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 0.8316 %
|
||
|
||
||T1||/||T2|| : 10.9058
|
||
|
||
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 | 5 | | 0.563806 |
|
||
| 2 1 | 2 2 | 6 | | 0.801737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028543 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041664 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026922 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.023722 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022119 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027115 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037936 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025473 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.020202 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.021734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 0.5751 %
|
||
|
||
||T1||/||T2|| : 13.1172
|
||
|
||
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 | 6 | | 0.246007 |
|
||
| 2 1 | 3 2 | 7 | | 0.963193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018591 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017603 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031563 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037814 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030516 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.020181 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199421
|
||
|
||
|
||
Printed all double excitations greater than 0.015203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1898047118 5.1648489364
|
||
2 0.2940917217 8.0026428313
|
||
3 0.4612379134 12.5509220735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.746198476463580
|
||
@@ 3 2 -7.641911466550769
|
||
@@ 3 3 -7.474765274825494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7733 %
|
||
|
||
Double Excitation Contribution : 4.2267 %
|
||
|
||
||T1||/||T2|| : 4.7602
|
||
|
||
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 | 5 | | 0.895833 |
|
||
| 3 1 | 2 2 | 6 | | -0.391524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087553 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.112666 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.081941 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059392 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.060222 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195728
|
||
|
||
Printed all double excitations greater than 0.041118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3471 %
|
||
|
||
Double Excitation Contribution : 3.6529 %
|
||
|
||
||T1||/||T2|| : 5.1357
|
||
|
||
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 | 5 | | 0.389758 |
|
||
| 3 1 | 2 2 | 6 | | 0.900495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040763 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070657 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070794 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.081245 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.084955 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.040332 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.061481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0514 %
|
||
|
||
Double Excitation Contribution : 2.9486 %
|
||
|
||
||T1||/||T2|| : 5.7371
|
||
|
||
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 | 7 | | 0.984140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.036188 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036271 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052838 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084402 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.067267 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.066532 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.197029
|
||
|
||
Printed all double excitations greater than 0.034343
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1657578626 4.5105008842
|
||
2 0.2782221484 7.5708097747
|
||
3 0.4168367303 11.3427044214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.770245325649685
|
||
@@ 3 2 -7.657781039861531
|
||
@@ 3 3 -7.519166457905164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 0.5111 %
|
||
|
||
||T1||/||T2|| : 13.9212
|
||
|
||
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 | 5 | | 0.813964 |
|
||
| 3 1 | 2 2 | 6 | | -0.542506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.025503 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039456 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027144 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.024048 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 0.8316 %
|
||
|
||
||T1||/||T2|| : 10.9058
|
||
|
||
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 | 5 | | 0.563806 |
|
||
| 3 1 | 2 2 | 6 | | 0.801737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028543 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041664 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026922 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.023722 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022119 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027115 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037936 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025473 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.020202 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.021734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 0.5751 %
|
||
|
||
||T1||/||T2|| : 13.1172
|
||
|
||
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 | 6 | | 0.246007 |
|
||
| 3 1 | 3 2 | 7 | | 0.963193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018591 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017603 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031563 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037814 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030516 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.020181 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199421
|
||
|
||
|
||
Printed all double excitations greater than 0.015203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4464121635 12.1474928977
|
||
2 0.7365115000 20.0414974004
|
||
3 0.8746364584 23.8000687134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.489591024693144
|
||
@@ 4 2 -7.199491688261132
|
||
@@ 4 3 -7.061366729824715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6298 %
|
||
|
||
Double Excitation Contribution : 4.3702 %
|
||
|
||
||T1||/||T2|| : 4.6779
|
||
|
||
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 | 2 | | 0.977902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045386 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043408 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043408 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.057207 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.078187 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.094272 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.093553 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.054833 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.061782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.195581
|
||
|
||
Printed all double excitations greater than 0.041810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1788 %
|
||
|
||
Double Excitation Contribution : 99.8212 %
|
||
|
||
||T1||/||T2|| : 0.0423
|
||
|
||
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 | 2 | | 0.042288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.008458
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707102 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4435906064 12.0707144222
|
||
2 0.7359426688 20.0260187160
|
||
3 0.8746379759 23.8001100061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.492412581837378
|
||
@@ 4 2 -7.200060519462314
|
||
@@ 4 3 -7.061365212346733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 0.5734 %
|
||
|
||
||T1||/||T2|| : 13.1415
|
||
|
||
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 | 2 | | 0.997116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030476 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.042257 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.034644 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.024825 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.030319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9986 %
|
||
|
||
||T1||/||T2|| : 0.0038
|
||
|
||
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 | 2 | | -0.003805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000761
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9360031882187103
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9427287624521750
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9454817141679390
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9455729656654821
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9456168469598980
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9456149641508214
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9456143681957654
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9456162037496654
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9456165274804738
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9456164503531879
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9456164062868515
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9456164031865422
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.945616403187
|
||
Final 2-norm of the CC vector function: 3.32276268D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9069828060
|
||
|
||
Total RSTAR energy: -7.9360031882
|
||
|
||
Total CCSD energy: -7.9456164032
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1412666165 3.8440601779
|
||
2 0.2464765916 6.7069692326
|
||
3 0.2809235734 7.6443192898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.804349786675231
|
||
@@ 1 2 -7.699139811595052
|
||
@@ 1 3 -7.664692829771991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7819 %
|
||
|
||
Double Excitation Contribution : 8.2181 %
|
||
|
||
||T1||/||T2|| : 3.3419
|
||
|
||
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 | 10 | | 0.893373 |
|
||
| 1 1 | 3 2 | 12 | | -0.304646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102362 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161327 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.120696 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083115 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.191606
|
||
|
||
Printed all double excitations greater than 0.057335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6730 %
|
||
|
||
Double Excitation Contribution : 7.3270 %
|
||
|
||
||T1||/||T2|| : 3.5564
|
||
|
||
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 | 11 | | 0.939420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085192 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160973 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096755 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.106970 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.192534
|
||
|
||
Printed all double excitations greater than 0.054137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2206 %
|
||
|
||
Double Excitation Contribution : 7.7794 %
|
||
|
||
||T1||/||T2|| : 3.4430
|
||
|
||
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 | 10 | | 0.326716 |
|
||
| 1 1 | 3 2 | 12 | | 0.889111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099656 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144944 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.116994 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086421 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.192063
|
||
|
||
Printed all double excitations greater than 0.055783
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1283808914 3.4934217619
|
||
2 0.2222272096 6.0471099823
|
||
3 0.2801971603 7.6245525832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.817235511757120
|
||
@@ 1 2 -7.723389193586785
|
||
@@ 1 3 -7.665419242897957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 1.1936 %
|
||
|
||
||T1||/||T2|| : 9.0829
|
||
|
||
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 | 10 | | 0.885695 |
|
||
| 1 1 | 2 2 | 11 | | -0.316129 |
|
||
| 1 1 | 3 2 | 12 | | -0.280847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053670 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.049930 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042266 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198799
|
||
|
||
|
||
Printed all double excitations greater than 0.021887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.5283 %
|
||
|
||
||T1||/||T2|| : 8.0220
|
||
|
||
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 | 10 | | 0.251927 |
|
||
| 1 1 | 2 2 | 11 | | 0.916905 |
|
||
| 1 1 | 3 2 | 12 | | -0.230321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073290 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044376 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046534 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0778 %
|
||
|
||
||T1||/||T2|| : 6.8592
|
||
|
||
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 | 10 | | 0.343662 |
|
||
| 1 1 | 3 2 | 12 | | 0.913721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040588 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053845 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072408 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058157 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045312 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
|
||
Printed all double excitations greater than 0.028853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1810136163 4.9256310614
|
||
2 0.2867017415 7.8015512421
|
||
3 0.4511786411 12.2771953491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.764602786849480
|
||
@@ 2 2 -7.658914661668144
|
||
@@ 2 3 -7.494437762132177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9705 %
|
||
|
||
Double Excitation Contribution : 9.0295 %
|
||
|
||
||T1||/||T2|| : 3.1741
|
||
|
||
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 | 5 | | 0.866987 |
|
||
| 2 1 | 2 2 | 6 | | -0.394426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108886 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151929 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114084 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094898 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114393 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068183 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190757
|
||
|
||
Printed all double excitations greater than 0.060098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8322 %
|
||
|
||
Double Excitation Contribution : 8.1678 %
|
||
|
||
||T1||/||T2|| : 3.3531
|
||
|
||
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 | 5 | | 0.399389 |
|
||
| 2 1 | 2 2 | 6 | | 0.870685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077289 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107306 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131971 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.124614 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074856 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.191658
|
||
|
||
Printed all double excitations greater than 0.057159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7854 %
|
||
|
||
Double Excitation Contribution : 8.2146 %
|
||
|
||
||T1||/||T2|| : 3.3427
|
||
|
||
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 | 7 | | 0.956094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095617 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159368 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115324 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113413 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1615278788 4.3953971701
|
||
2 0.2727120920 7.4208735129
|
||
3 0.4107919335 11.1782171336
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.784088524406869
|
||
@@ 2 2 -7.672904311232060
|
||
@@ 2 3 -7.534824469658605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.5499 %
|
||
|
||
||T1||/||T2|| : 7.9637
|
||
|
||
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 | 5 | | 0.818513 |
|
||
| 2 1 | 2 2 | 6 | | -0.530136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042443 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062954 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045431 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041076 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.048976 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031547 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.9288 %
|
||
|
||
||T1||/||T2|| : 7.1266
|
||
|
||
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 | 5 | | 0.543967 |
|
||
| 2 1 | 2 2 | 6 | | 0.810404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033978 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050386 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036591 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.035924 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040718 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043231 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062071 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043480 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035383 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.7623 %
|
||
|
||
||T1||/||T2|| : 7.4603
|
||
|
||
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 | 6 | | 0.221581 |
|
||
| 2 1 | 3 2 | 7 | | 0.963297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027572 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056863 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068758 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050863 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037358 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1810136163 4.9256310614
|
||
2 0.2867017415 7.8015512421
|
||
3 0.4511786411 12.2771953491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.764602786849482
|
||
@@ 3 2 -7.658914661668145
|
||
@@ 3 3 -7.494437762132176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9705 %
|
||
|
||
Double Excitation Contribution : 9.0295 %
|
||
|
||
||T1||/||T2|| : 3.1741
|
||
|
||
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 | 5 | | 0.866987 |
|
||
| 3 1 | 2 2 | 6 | | -0.394426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108886 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151929 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114084 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094898 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114393 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068183 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190757
|
||
|
||
Printed all double excitations greater than 0.060098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8322 %
|
||
|
||
Double Excitation Contribution : 8.1678 %
|
||
|
||
||T1||/||T2|| : 3.3531
|
||
|
||
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 | 5 | | 0.399389 |
|
||
| 3 1 | 2 2 | 6 | | 0.870685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077289 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107306 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131971 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.124614 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074856 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.191658
|
||
|
||
Printed all double excitations greater than 0.057159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7854 %
|
||
|
||
Double Excitation Contribution : 8.2146 %
|
||
|
||
||T1||/||T2|| : 3.3427
|
||
|
||
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 | 7 | | 0.956094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095617 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159368 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115324 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113413 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1615278788 4.3953971701
|
||
2 0.2727120920 7.4208735129
|
||
3 0.4107919335 11.1782171336
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.784088524406870
|
||
@@ 3 2 -7.672904311232061
|
||
@@ 3 3 -7.534824469658606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.5499 %
|
||
|
||
||T1||/||T2|| : 7.9637
|
||
|
||
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 | 5 | | 0.818513 |
|
||
| 3 1 | 2 2 | 6 | | -0.530136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042443 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062954 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045431 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041076 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.048976 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031547 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.9288 %
|
||
|
||
||T1||/||T2|| : 7.1266
|
||
|
||
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 | 5 | | 0.543967 |
|
||
| 3 1 | 2 2 | 6 | | 0.810404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033978 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050386 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036591 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.035924 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040718 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043231 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062071 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043480 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035383 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.7623 %
|
||
|
||
||T1||/||T2|| : 7.4603
|
||
|
||
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 | 6 | | 0.221581 |
|
||
| 3 1 | 3 2 | 7 | | 0.963297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027572 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056863 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068758 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050863 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037358 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4337300603 11.8023953140
|
||
2 0.6062395526 16.4966173888
|
||
3 0.7107184431 19.3396326212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.511886342895870
|
||
@@ 4 2 -7.339376850596503
|
||
@@ 4 3 -7.234897960054072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1340 %
|
||
|
||
Double Excitation Contribution : 10.8660 %
|
||
|
||
||T1||/||T2|| : 2.8641
|
||
|
||
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 | 2 | | 0.944107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.073161 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.073161 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.095536 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067305 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067305 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104686 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147593 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117066 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090431 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.188822
|
||
|
||
Printed all double excitations greater than 0.065927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5251 %
|
||
|
||
Double Excitation Contribution : 98.4749 %
|
||
|
||
||T1||/||T2|| : 0.1244
|
||
|
||
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 | 2 | | -0.123488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.474941 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460168 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.219855 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460168 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.341271 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.219855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.024699
|
||
|
||
Printed all double excitations greater than 0.198469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.641239 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.283313 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.641239 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.283313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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 0.4349149630 11.8346381557
|
||
2 0.5863083637 15.9542621502
|
||
3 0.7156887603 19.4748818312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.510701440228126
|
||
@@ 4 2 -7.359308039485794
|
||
@@ 4 3 -7.229927642888301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.9477 %
|
||
|
||
||T1||/||T2|| : 7.0910
|
||
|
||
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 | 2 | | 0.990201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.055938 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078054 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060679 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046483 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 99.9935 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.459003 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.461821 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.234700 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.461821 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.389184 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205137 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.234701 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 99.7714 %
|
||
|
||
||T1||/||T2|| : 0.0476
|
||
|
||
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 | 2 | | -0.047538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.639534 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279988 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.639535 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.279987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009508
|
||
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9456164031865422
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9456485818609623
|
||
Iter. 2: Coupled cluster CC3 energy : -7.9456542996964545
|
||
Iter. 3: Coupled cluster CC3 energy : -7.9456560972472126
|
||
Iter. 4: Coupled cluster CC3 energy : -7.9456563874502164
|
||
Iter. 5: Coupled cluster CC3 energy : -7.9456563311446917
|
||
Iter. 6: Coupled cluster CC3 energy : -7.9456562522285177
|
||
Iter. 7: Coupled cluster CC3 energy : -7.9456562324488358
|
||
Iter. 8: Coupled cluster CC3 energy : -7.9456562353836393
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.945656235384
|
||
Final 2-norm of the CC vector function: 1.20540194D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9069828060
|
||
|
||
Total RSTAR energy: -7.9456164032
|
||
|
||
Total CC3 energy: -7.9456562354
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.280924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1411739536 3.8415386924
|
||
2 0.2464823438 6.7071257578
|
||
3 0.2809241968 7.6443362538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.804482281764414
|
||
@@ 1 2 -7.699173891594714
|
||
@@ 1 3 -7.664732038554489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3235
|
||
|
||
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 | 10 | | 0.892787 |
|
||
| 1 1 | 3 2 | 12 | | -0.304646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121337 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6235 %
|
||
|
||
Double Excitation Contribution : 7.3765 %
|
||
|
||
||T1||/||T2|| : 3.5435
|
||
|
||
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 | 11 | | 0.939074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192482
|
||
|
||
Printed all double excitations greater than 0.054319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1533 %
|
||
|
||
Double Excitation Contribution : 7.8467 %
|
||
|
||
||T1||/||T2|| : 3.4270
|
||
|
||
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 | 10 | | 0.327038 |
|
||
| 1 1 | 3 2 | 12 | | 0.888801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100325 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145710 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.117618 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086586 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.191993
|
||
|
||
Printed all double excitations greater than 0.056024
|
||
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= 0.280924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141174 3.841539
|
||
2 0.246482 6.707126
|
||
3 0.280924 7.644336
|
||
|
||
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 -7.664732038557544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3235
|
||
|
||
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 | 10 | | 0.892787 |
|
||
| 1 1 | 3 2 | 12 | | -0.304646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121337 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6235 %
|
||
|
||
Double Excitation Contribution : 7.3765 %
|
||
|
||
||T1||/||T2|| : 3.5435
|
||
|
||
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 | 11 | | 0.939074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192482
|
||
|
||
Printed all double excitations greater than 0.054319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1533 %
|
||
|
||
Double Excitation Contribution : 7.8467 %
|
||
|
||
||T1||/||T2|| : 3.4270
|
||
|
||
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 | 10 | | 0.327038 |
|
||
| 1 1 | 3 2 | 12 | | 0.888801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100325 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145710 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.117618 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086586 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.191993
|
||
|
||
Printed all double excitations greater than 0.056024
|
||
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= 0.246482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141174 3.841553
|
||
2 0.246482 6.707117
|
||
|
||
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 -7.699174213887957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3235
|
||
|
||
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 | 10 | | 0.892787 |
|
||
| 1 1 | 3 2 | 12 | | -0.304646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121338 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6235 %
|
||
|
||
Double Excitation Contribution : 7.3765 %
|
||
|
||
||T1||/||T2|| : 3.5435
|
||
|
||
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 | 11 | | 0.939074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192482
|
||
|
||
Printed all double excitations greater than 0.054319
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141176 3.841596
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.804480189483646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3235
|
||
|
||
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 | 10 | | 0.892787 |
|
||
| 1 1 | 3 2 | 12 | | -0.304646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121338 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.280197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1284528124 3.4953788307
|
||
2 0.2222919006 6.0488703149
|
||
3 0.2802084045 7.6248585539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.817203422995817
|
||
@@ 1 2 -7.723364334748966
|
||
@@ 1 3 -7.665447830875385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
|
||
|
||
||T1||/||T2|| : 9.0402
|
||
|
||
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 | 10 | | 0.885649 |
|
||
| 1 1 | 2 2 | 11 | | -0.315832 |
|
||
| 1 1 | 3 2 | 12 | | -0.281145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054007 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5402 %
|
||
|
||
||T1||/||T2|| : 7.9903
|
||
|
||
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 | 10 | | 0.251574 |
|
||
| 1 1 | 2 2 | 11 | | 0.916935 |
|
||
| 1 1 | 3 2 | 12 | | -0.230230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 2.0970 %
|
||
|
||
||T1||/||T2|| : 6.8269
|
||
|
||
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 | 10 | | 0.343791 |
|
||
| 1 1 | 3 2 | 12 | | 0.913538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040805 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054252 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072825 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058478 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045397 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.056086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028987
|
||
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= 0.280208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128453 3.495379
|
||
2 0.222292 6.048870
|
||
3 0.280208 7.624859
|
||
|
||
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 -7.665447830550703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
|
||
|
||
||T1||/||T2|| : 9.0402
|
||
|
||
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 | 10 | | 0.885649 |
|
||
| 1 1 | 2 2 | 11 | | -0.315832 |
|
||
| 1 1 | 3 2 | 12 | | -0.281145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054007 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5402 %
|
||
|
||
||T1||/||T2|| : 7.9903
|
||
|
||
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 | 10 | | 0.251574 |
|
||
| 1 1 | 2 2 | 11 | | 0.916935 |
|
||
| 1 1 | 3 2 | 12 | | -0.230230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 2.0970 %
|
||
|
||
||T1||/||T2|| : 6.8269
|
||
|
||
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 | 10 | | 0.343791 |
|
||
| 1 1 | 3 2 | 12 | | 0.913538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040805 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054252 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072825 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058478 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045397 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.056086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028987
|
||
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= 0.222292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128451 3.495330
|
||
2 0.222290 6.048831
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.723365784532593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
|
||
|
||
||T1||/||T2|| : 9.0402
|
||
|
||
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 | 10 | | 0.885650 |
|
||
| 1 1 | 2 2 | 11 | | -0.315830 |
|
||
| 1 1 | 3 2 | 12 | | -0.281145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054008 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.5402 %
|
||
|
||
||T1||/||T2|| : 7.9903
|
||
|
||
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 | 10 | | 0.251569 |
|
||
| 1 1 | 2 2 | 11 | | 0.916937 |
|
||
| 1 1 | 3 2 | 12 | | -0.230228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024837
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128448 3.495254
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.817208009182890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
|
||
|
||
||T1||/||T2|| : 9.0402
|
||
|
||
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 | 10 | | 0.885650 |
|
||
| 1 1 | 2 2 | 11 | | -0.315830 |
|
||
| 1 1 | 3 2 | 12 | | -0.281145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054008 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.451179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1809746813 4.9245715860
|
||
2 0.2866563062 7.8003148833
|
||
3 0.4511832960 12.2773220167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.764681554052083
|
||
@@ 2 2 -7.658999929217420
|
||
@@ 2 3 -7.494472939378086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8988 %
|
||
|
||
Double Excitation Contribution : 9.1012 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
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 | 5 | | 0.866356 |
|
||
| 2 1 | 2 2 | 6 | | -0.394896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7697 %
|
||
|
||
Double Excitation Contribution : 8.2303 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
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 | 5 | | 0.399955 |
|
||
| 2 1 | 2 2 | 6 | | 0.870064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7206 %
|
||
|
||
Double Excitation Contribution : 8.2794 %
|
||
|
||
||T1||/||T2|| : 3.3284
|
||
|
||
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 | 7 | | 0.955760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.191542
|
||
|
||
Printed all double excitations greater than 0.057548
|
||
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= 0.451183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180975 4.924572
|
||
2 0.286656 7.800315
|
||
3 0.451183 12.277322
|
||
|
||
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 -7.494472939398303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8988 %
|
||
|
||
Double Excitation Contribution : 9.1012 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
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 | 5 | | 0.866356 |
|
||
| 2 1 | 2 2 | 6 | | -0.394896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7697 %
|
||
|
||
Double Excitation Contribution : 8.2303 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
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 | 5 | | 0.399955 |
|
||
| 2 1 | 2 2 | 6 | | 0.870064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7206 %
|
||
|
||
Double Excitation Contribution : 8.2794 %
|
||
|
||
||T1||/||T2|| : 3.3284
|
||
|
||
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 | 7 | | 0.955760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.191542
|
||
|
||
Printed all double excitations greater than 0.057548
|
||
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= 0.286656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180977 4.924632
|
||
2 0.286658 7.800373
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.658997792578351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8988 %
|
||
|
||
Double Excitation Contribution : 9.1012 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
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 | 5 | | 0.866364 |
|
||
| 2 1 | 2 2 | 6 | | -0.394878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109572 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152620 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114544 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094996 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114518 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068644 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7697 %
|
||
|
||
Double Excitation Contribution : 8.2303 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
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 | 5 | | 0.399936 |
|
||
| 2 1 | 2 2 | 6 | | 0.870073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077772 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107990 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132549 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125034 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074915 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180978 4.924662
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.764678213435154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9027 %
|
||
|
||
Double Excitation Contribution : 9.0973 %
|
||
|
||
||T1||/||T2|| : 3.1611
|
||
|
||
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 | 5 | | 0.866386 |
|
||
| 2 1 | 2 2 | 6 | | -0.394879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109527 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152575 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114517 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094990 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068627 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190686
|
||
|
||
Printed all double excitations greater than 0.060323
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.410792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615373149 4.3956539388
|
||
2 0.2727179248 7.4210322320
|
||
3 0.4107938748 11.1782699571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.784118920525647
|
||
@@ 2 2 -7.672938310609680
|
||
@@ 2 3 -7.534862360627869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818202 |
|
||
| 2 1 | 2 2 | 6 | | -0.530477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
|
||
|
||
||T1||/||T2|| : 7.0971
|
||
|
||
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 | 5 | | 0.544204 |
|
||
| 2 1 | 2 2 | 6 | | 0.810170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
|
||
|
||
||T1||/||T2|| : 7.4201
|
||
|
||
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 | 6 | | 0.221348 |
|
||
| 2 1 | 3 2 | 7 | | 0.963260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026712
|
||
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= 0.410794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161537 4.395654
|
||
2 0.272718 7.421032
|
||
3 0.410794 11.178270
|
||
|
||
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 -7.534862360581284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818202 |
|
||
| 2 1 | 2 2 | 6 | | -0.530477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
|
||
|
||
||T1||/||T2|| : 7.0971
|
||
|
||
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 | 5 | | 0.544204 |
|
||
| 2 1 | 2 2 | 6 | | 0.810170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
|
||
|
||
||T1||/||T2|| : 7.4201
|
||
|
||
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 | 6 | | 0.221348 |
|
||
| 2 1 | 3 2 | 7 | | 0.963260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026712
|
||
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= 0.272718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161535 4.395579
|
||
2 0.272715 7.420949
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.672941365736958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818211 |
|
||
| 2 1 | 2 2 | 6 | | -0.530464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
|
||
|
||
||T1||/||T2|| : 7.0971
|
||
|
||
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 | 5 | | 0.544190 |
|
||
| 2 1 | 2 2 | 6 | | 0.810179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034259 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050680 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036775 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036010 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040786 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062339 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043678 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035417 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161532 4.395522
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.784123774730569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818211 |
|
||
| 2 1 | 2 2 | 6 | | -0.530464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.451179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1809746813 4.9245715860
|
||
2 0.2866563062 7.8003148833
|
||
3 0.4511832960 12.2773220167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.764681554052084
|
||
@@ 3 2 -7.658999929217421
|
||
@@ 3 3 -7.494472939378086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8988 %
|
||
|
||
Double Excitation Contribution : 9.1012 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
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 | 5 | | 0.866356 |
|
||
| 3 1 | 2 2 | 6 | | -0.394896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7697 %
|
||
|
||
Double Excitation Contribution : 8.2303 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
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 | 5 | | 0.399955 |
|
||
| 3 1 | 2 2 | 6 | | 0.870064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7206 %
|
||
|
||
Double Excitation Contribution : 8.2794 %
|
||
|
||
||T1||/||T2|| : 3.3284
|
||
|
||
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 | 7 | | 0.955760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.191542
|
||
|
||
Printed all double excitations greater than 0.057548
|
||
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= 0.451183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180975 4.924572
|
||
2 0.286656 7.800315
|
||
3 0.451183 12.277322
|
||
|
||
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 -7.494472939398304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8988 %
|
||
|
||
Double Excitation Contribution : 9.1012 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
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 | 5 | | 0.866356 |
|
||
| 3 1 | 2 2 | 6 | | -0.394896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7697 %
|
||
|
||
Double Excitation Contribution : 8.2303 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
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 | 5 | | 0.399955 |
|
||
| 3 1 | 2 2 | 6 | | 0.870064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7206 %
|
||
|
||
Double Excitation Contribution : 8.2794 %
|
||
|
||
||T1||/||T2|| : 3.3284
|
||
|
||
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 | 7 | | 0.955760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.191542
|
||
|
||
Printed all double excitations greater than 0.057548
|
||
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= 0.286656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180977 4.924632
|
||
2 0.286658 7.800373
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.658997792578353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8988 %
|
||
|
||
Double Excitation Contribution : 9.1012 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
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 | 5 | | 0.866364 |
|
||
| 3 1 | 2 2 | 6 | | -0.394878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109572 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152620 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114544 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094996 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114518 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068644 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7697 %
|
||
|
||
Double Excitation Contribution : 8.2303 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
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 | 5 | | 0.399936 |
|
||
| 3 1 | 2 2 | 6 | | 0.870073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077772 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107990 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132549 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125034 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074915 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180978 4.924662
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.764678213435155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9027 %
|
||
|
||
Double Excitation Contribution : 9.0973 %
|
||
|
||
||T1||/||T2|| : 3.1611
|
||
|
||
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 | 5 | | 0.866386 |
|
||
| 3 1 | 2 2 | 6 | | -0.394879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109527 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152575 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114517 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094990 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068627 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190686
|
||
|
||
Printed all double excitations greater than 0.060323
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.410792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615373149 4.3956539388
|
||
2 0.2727179248 7.4210322320
|
||
3 0.4107938748 11.1782699571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.784118920525646
|
||
@@ 3 2 -7.672938310609682
|
||
@@ 3 3 -7.534862360627870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818202 |
|
||
| 3 1 | 2 2 | 6 | | -0.530477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
|
||
|
||
||T1||/||T2|| : 7.0971
|
||
|
||
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 | 5 | | 0.544204 |
|
||
| 3 1 | 2 2 | 6 | | 0.810170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
|
||
|
||
||T1||/||T2|| : 7.4201
|
||
|
||
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 | 6 | | 0.221348 |
|
||
| 3 1 | 3 2 | 7 | | 0.963260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026712
|
||
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= 0.410794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161537 4.395654
|
||
2 0.272718 7.421032
|
||
3 0.410794 11.178270
|
||
|
||
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 -7.534862360581284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818202 |
|
||
| 3 1 | 2 2 | 6 | | -0.530477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
|
||
|
||
||T1||/||T2|| : 7.0971
|
||
|
||
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 | 5 | | 0.544204 |
|
||
| 3 1 | 2 2 | 6 | | 0.810170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
|
||
|
||
||T1||/||T2|| : 7.4201
|
||
|
||
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 | 6 | | 0.221348 |
|
||
| 3 1 | 3 2 | 7 | | 0.963260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026712
|
||
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= 0.272718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161535 4.395579
|
||
2 0.272715 7.420949
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.672941365736959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818211 |
|
||
| 3 1 | 2 2 | 6 | | -0.530464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
|
||
|
||
||T1||/||T2|| : 7.0971
|
||
|
||
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 | 5 | | 0.544190 |
|
||
| 3 1 | 2 2 | 6 | | 0.810179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034259 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050680 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036775 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036010 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040786 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062339 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043678 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035417 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027905
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161532 4.395522
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.784123774730569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
|
||
|
||
||T1||/||T2|| : 7.9288
|
||
|
||
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 | 5 | | 0.818211 |
|
||
| 3 1 | 2 2 | 6 | | -0.530464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.710718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4336459848 11.8001075035
|
||
2 0.6028712463 16.4049611134
|
||
3 0.7072724171 19.2458614832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.512010250584180
|
||
@@ 4 2 -7.342784989041284
|
||
@@ 4 3 -7.238383818267814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0115 %
|
||
|
||
Double Excitation Contribution : 10.9885 %
|
||
|
||
||T1||/||T2|| : 2.8461
|
||
|
||
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 | 2 | | 0.943457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074314 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074314 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096492 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067861 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067861 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105105 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148089 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117290 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188692
|
||
|
||
Printed all double excitations greater than 0.066298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5676 %
|
||
|
||
Double Excitation Contribution : 98.4324 %
|
||
|
||
||T1||/||T2|| : 0.1262
|
||
|
||
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 | 2 | | -0.125197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476743 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460603 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218198 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460603 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340229 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.025041
|
||
|
||
Printed all double excitations greater than 0.198426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.642175 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.281293 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.642175 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.281293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.707272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433646 11.800110
|
||
2 0.602874 16.405043
|
||
3 0.707276 19.245946
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.238380706415324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0115 %
|
||
|
||
Double Excitation Contribution : 10.9885 %
|
||
|
||
||T1||/||T2|| : 2.8461
|
||
|
||
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 | 2 | | 0.943458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074313 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074313 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096491 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067861 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067861 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105106 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148089 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117290 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188692
|
||
|
||
Printed all double excitations greater than 0.066298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5675 %
|
||
|
||
Double Excitation Contribution : 98.4325 %
|
||
|
||
||T1||/||T2|| : 0.1262
|
||
|
||
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 | 2 | | -0.125195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476743 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460603 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218198 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460603 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340229 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.025040
|
||
|
||
Printed all double excitations greater than 0.198426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.642175 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.281293 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.642175 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.281293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.602874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433649 11.800183
|
||
2 0.602963 16.407464
|
||
|
||
Converged root to diff. -0.000089 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.342693002417834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0129 %
|
||
|
||
Double Excitation Contribution : 10.9871 %
|
||
|
||
||T1||/||T2|| : 2.8463
|
||
|
||
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 | 2 | | 0.943465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074285 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074285 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096469 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067852 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067852 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105116 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148096 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117298 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090453 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188693
|
||
|
||
Printed all double excitations greater than 0.066294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5662 %
|
||
|
||
Double Excitation Contribution : 98.4338 %
|
||
|
||
||T1||/||T2|| : 0.1261
|
||
|
||
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 | 2 | | -0.125142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476737 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460604 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218221 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460604 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340224 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.025030
|
||
|
||
Printed all double excitations greater than 0.198428
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433653 11.800290
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.512003544835818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0172 %
|
||
|
||
Double Excitation Contribution : 10.9828 %
|
||
|
||
||T1||/||T2|| : 2.8470
|
||
|
||
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 | 2 | | 0.943488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074263 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074263 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096452 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067844 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067844 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105075 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148062 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117264 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188698
|
||
|
||
Printed all double excitations greater than 0.066281
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.715689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4349249341 11.8349094832
|
||
2 0.5829630753 15.8632322212
|
||
3 0.7122480243 19.3812546433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.510731301325317
|
||
@@ 4 2 -7.362693160122076
|
||
@@ 4 3 -7.233408211036867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
|
||
|
||
||T1||/||T2|| : 7.0561
|
||
|
||
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 | 2 | | 0.990106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.460988 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462597 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233280 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462597 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388730 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203452 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233280 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 99.7704 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
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 | 2 | | -0.047652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.640464 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277951 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.640465 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.277951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009531
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
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= 0.712248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434925 11.834907
|
||
2 0.582966 15.863314
|
||
3 0.712251 19.381339
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.233405109419905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
|
||
|
||
||T1||/||T2|| : 7.0561
|
||
|
||
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 | 2 | | 0.990106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.460988 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462597 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233280 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462597 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388730 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203452 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233280 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 99.7704 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
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 | 2 | | -0.047652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.640464 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277951 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.640465 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.277951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009530
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
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= 0.582966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434921 11.834815
|
||
2 0.583075 15.866264
|
||
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= 0.583075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434921 11.834815
|
||
2 0.583074 15.866262
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.362581821843905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
|
||
|
||
||T1||/||T2|| : 7.0561
|
||
|
||
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 | 2 | | 0.990106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.460970 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462589 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233304 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462589 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388718 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203473 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233304 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434918 11.834715
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.510738439987949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
|
||
|
||
||T1||/||T2|| : 7.0561
|
||
|
||
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 | 2 | | 0.990106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028064
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9069828060
|
||
Total MP2 energy: -7.9359080934
|
||
Total CC2 energy: -7.9360031882
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1496311 | 4.07167 | 32840.227 | 96.60 |
|
||
| ^1A1 | 2 | 0.2558845 | 6.96297 | 56160.159 | 97.03 |
|
||
| ^1A1 | 3 | 0.2869872 | 7.80932 | 62986.418 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1306083 | 3.55403 | 28665.198 | 99.51 |
|
||
| ^3A1 | 2 | 0.2259016 | 6.14709 | 49579.664 | 99.36 |
|
||
| ^3A1 | 3 | 0.2867231 | 7.80213 | 62928.456 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1898047 | 5.16485 | 41657.319 | 95.77 |
|
||
| ^1B1 | 2 | 0.2940917 | 8.00264 | 64545.672 | 96.35 |
|
||
| ^1B1 | 3 | 0.4612379 | 12.55092 | 101230.020 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1657579 | 4.51050 | 36379.645 | 99.49 |
|
||
| ^3B1 | 2 | 0.2782221 | 7.57081 | 61062.703 | 99.17 |
|
||
| ^3B1 | 3 | 0.4168367 | 11.34270 | 91485.087 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1898047 | 5.16485 | 41657.319 | 95.77 |
|
||
| ^1B2 | 2 | 0.2940917 | 8.00264 | 64545.672 | 96.35 |
|
||
| ^1B2 | 3 | 0.4612379 | 12.55092 | 101230.020 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1657579 | 4.51050 | 36379.645 | 99.49 |
|
||
| ^3B2 | 2 | 0.2782221 | 7.57081 | 61062.703 | 99.17 |
|
||
| ^3B2 | 3 | 0.4168367 | 11.34270 | 91485.087 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4464122 | 12.14749 | 97976.144 | 95.63 |
|
||
| ^1A2 | 2 | 0.7365115 | 20.04150 | 161645.588 | 0.18 |
|
||
| ^1A2 | 3 | 0.8746365 | 23.80007 | 191960.513 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4435906 | 12.07071 | 97356.884 | 99.42 |
|
||
| ^3A2 | 2 | 0.7359427 | 20.02602 | 161520.744 | 0.00 |
|
||
| ^3A2 | 3 | 0.8746380 | 23.80011 | 191960.846 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7863721011
|
||
2 ^1A1 -7.6801186748
|
||
3 ^1A1 -7.6490159503
|
||
1 ^3A1 -7.8053949362
|
||
2 ^3A1 -7.7101016160
|
||
3 ^3A1 -7.6492800451
|
||
1 ^1B1 -7.7461984765
|
||
2 ^1B1 -7.6419114666
|
||
3 ^1B1 -7.4747652748
|
||
1 ^3B1 -7.7702453256
|
||
2 ^3B1 -7.6577810399
|
||
3 ^3B1 -7.5191664579
|
||
1 ^1B2 -7.7461984765
|
||
2 ^1B2 -7.6419114666
|
||
3 ^1B2 -7.4747652748
|
||
1 ^3B2 -7.7702453256
|
||
2 ^3B2 -7.6577810399
|
||
3 ^3B2 -7.5191664579
|
||
1 ^1A2 -7.4895910247
|
||
2 ^1A2 -7.1994916883
|
||
3 ^1A2 -7.0613667298
|
||
1 ^3A2 -7.4924125818
|
||
2 ^3A2 -7.2000605195
|
||
3 ^3A2 -7.0613652123
|
||
|
||
|
||
Total SCF energy: -7.9069828060
|
||
Total RSTAR energy: -7.9360031882
|
||
Total CCSD energy: -7.9456164032
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1412666 | 3.84406 | 31004.438 | 91.78 |
|
||
| ^1A1 | 2 | 0.2464766 | 6.70697 | 54095.359 | 92.67 |
|
||
| ^1A1 | 3 | 0.2809236 | 7.64432 | 61655.597 | 92.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1283809 | 3.49342 | 28176.349 | 98.80 |
|
||
| ^3A1 | 2 | 0.2222272 | 6.04711 | 48773.234 | 98.47 |
|
||
| ^3A1 | 3 | 0.2801972 | 7.62455 | 61496.168 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1810136 | 4.92563 | 39727.896 | 90.97 |
|
||
| ^1B1 | 2 | 0.2867017 | 7.80155 | 62923.758 | 91.83 |
|
||
| ^1B1 | 3 | 0.4511786 | 12.27720 | 99022.265 | 91.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1615279 | 4.39540 | 35451.271 | 98.45 |
|
||
| ^3B1 | 2 | 0.2727121 | 7.42087 | 59853.385 | 98.07 |
|
||
| ^3B1 | 3 | 0.4107919 | 11.17822 | 90158.407 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1810136 | 4.92563 | 39727.896 | 90.97 |
|
||
| ^1B2 | 2 | 0.2867017 | 7.80155 | 62923.758 | 91.83 |
|
||
| ^1B2 | 3 | 0.4511786 | 12.27720 | 99022.265 | 91.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1615279 | 4.39540 | 35451.271 | 98.45 |
|
||
| ^3B2 | 2 | 0.2727121 | 7.42087 | 59853.385 | 98.07 |
|
||
| ^3B2 | 3 | 0.4107919 | 11.17822 | 90158.407 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4337301 | 11.80240 | 95192.744 | 89.13 |
|
||
| ^1A2 | 2 | 0.6062396 | 16.49662 | 133054.201 | 1.53 |
|
||
| ^1A2 | 3 | 0.7107184 | 19.33963 | 155984.667 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4349150 | 11.83464 | 95452.800 | 98.05 |
|
||
| ^3A2 | 2 | 0.5863084 | 15.95426 | 128679.811 | 0.00 |
|
||
| ^3A2 | 3 | 0.7156888 | 19.47488 | 157075.525 | 0.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8043497867
|
||
2 ^1A1 -7.6991398116
|
||
3 ^1A1 -7.6646928298
|
||
1 ^3A1 -7.8172355118
|
||
2 ^3A1 -7.7233891936
|
||
3 ^3A1 -7.6654192429
|
||
1 ^1B1 -7.7646027868
|
||
2 ^1B1 -7.6589146617
|
||
3 ^1B1 -7.4944377621
|
||
1 ^3B1 -7.7840885244
|
||
2 ^3B1 -7.6729043112
|
||
3 ^3B1 -7.5348244697
|
||
1 ^1B2 -7.7646027868
|
||
2 ^1B2 -7.6589146617
|
||
3 ^1B2 -7.4944377621
|
||
1 ^3B2 -7.7840885244
|
||
2 ^3B2 -7.6729043112
|
||
3 ^3B2 -7.5348244697
|
||
1 ^1A2 -7.5118863429
|
||
2 ^1A2 -7.3393768506
|
||
3 ^1A2 -7.2348979601
|
||
1 ^3A2 -7.5107014402
|
||
2 ^3A2 -7.3593080395
|
||
3 ^3A2 -7.2299276429
|
||
|
||
|
||
Total SCF energy: -7.9069828060
|
||
Total RSTAR energy: -7.9456164032
|
||
Total CC3 energy: -7.9456562354
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1411760 | 3.84160 | 30984.560 | 91.70 |
|
||
| ^1A1 | 2 | 0.2464820 | 6.70712 | 54096.550 | 92.62 |
|
||
| ^1A1 | 3 | 0.2809242 | 7.64434 | 61655.734 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1284482 | 3.49525 | 28191.127 | 98.79 |
|
||
| ^3A1 | 2 | 0.2222905 | 6.04883 | 48787.114 | 98.46 |
|
||
| ^3A1 | 3 | 0.2802084 | 7.62486 | 61498.636 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1809780 | 4.92466 | 39720.084 | 90.90 |
|
||
| ^1B1 | 2 | 0.2866584 | 7.80037 | 62914.255 | 91.77 |
|
||
| ^1B1 | 3 | 0.4511833 | 12.27732 | 99023.287 | 91.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1615325 | 4.39552 | 35452.277 | 98.43 |
|
||
| ^3B1 | 2 | 0.2727149 | 7.42095 | 59853.995 | 98.05 |
|
||
| ^3B1 | 3 | 0.4107939 | 11.17827 | 90158.833 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1809780 | 4.92466 | 39720.084 | 90.90 |
|
||
| ^1B2 | 2 | 0.2866584 | 7.80037 | 62914.255 | 91.77 |
|
||
| ^1B2 | 3 | 0.4511833 | 12.27732 | 99023.287 | 91.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1615325 | 4.39552 | 35452.277 | 98.43 |
|
||
| ^3B2 | 2 | 0.2727149 | 7.42095 | 59853.995 | 98.05 |
|
||
| ^3B2 | 3 | 0.4107939 | 11.17827 | 90158.833 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4336527 | 11.80029 | 95175.764 | 89.02 |
|
||
| ^1A2 | 2 | 0.6029632 | 16.40746 | 132335.132 | 1.57 |
|
||
| ^1A2 | 3 | 0.7072755 | 19.24595 | 155229.035 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4349178 | 11.83472 | 95453.422 | 98.03 |
|
||
| ^3A2 | 2 | 0.5830744 | 15.86626 | 127970.041 | 0.00 |
|
||
| ^3A2 | 3 | 0.7122511 | 19.38134 | 156321.052 | 0.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8044801895
|
||
2 ^1A1 -7.6991742139
|
||
3 ^1A1 -7.6647320386
|
||
1 ^3A1 -7.8172080092
|
||
2 ^3A1 -7.7233657845
|
||
3 ^3A1 -7.6654478306
|
||
1 ^1B1 -7.7646782134
|
||
2 ^1B1 -7.6589977926
|
||
3 ^1B1 -7.4944729394
|
||
1 ^3B1 -7.7841237747
|
||
2 ^3B1 -7.6729413657
|
||
3 ^3B1 -7.5348623606
|
||
1 ^1B2 -7.7646782134
|
||
2 ^1B2 -7.6589977926
|
||
3 ^1B2 -7.4944729394
|
||
1 ^3B2 -7.7841237747
|
||
2 ^3B2 -7.6729413657
|
||
3 ^3B2 -7.5348623606
|
||
1 ^1A2 -7.5120035448
|
||
2 ^1A2 -7.3426930024
|
||
3 ^1A2 -7.2383807064
|
||
1 ^3A2 -7.5107384400
|
||
2 ^3A2 -7.3625818218
|
||
3 ^3A2 -7.2334051094
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 191.483 29.248
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:21 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 12 seconds
|
||
Total wall time used in DALTON: 29.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:21 2019
|
||
Host name : nazare064.cluster
|