7985 lines
322 KiB
Plaintext
7985 lines
322 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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|
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
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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)
|
||
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)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Oct 9 17:22:01 2019
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Host name : nazare064.cluster
|
||
|
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* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
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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
|
||
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
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
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||
1 0
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
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 3.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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|
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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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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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||
|
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Atomic type no. 2
|
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--------------------
|
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Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.43961394 Isotope 1
|
||
1 : 0.00000000 0.00000000 3.06038606 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 -0.4396139375
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625
|
||
|
||
|
||
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 : 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.852120
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.022955 0.000000 1.000000 0.000000
|
||
IC 3.022955 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 167180.47 MHz ( 5.576540 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.857142857143 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 1.74154425 4.42656367 14.76542705
|
||
|
||
|
||
|
||
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: 0.01 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
|
||
-2.480036 -0.574155 -0.173084 -0.076724
|
||
|
||
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 17:22:01 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
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.92184542422 6.29D-01 -7.92D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.968634
|
||
@ MULPOP Li 0.65; H -0.65;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97384912818 1.62D-01 -5.20D-02 2 0 0 0
|
||
Virial theorem: -V/T = 2.002359
|
||
@ MULPOP Li 0.40; H -0.40;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.97836313708 2.92D-02 -4.51D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.009570
|
||
@ MULPOP Li 0.26; H -0.26;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.97866659742 5.29D-03 -3.03D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.010324
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.97868322924 1.56D-03 -1.66D-05 2 0 0 0
|
||
Virial theorem: -V/T = 2.010237
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.97868510818 2.26D-04 -1.88D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.010213
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.97868513573 1.52D-05 -2.75D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.010206
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.97868513580 1.74D-06 -7.87D-11 2 0 0 0
|
||
Virial theorem: -V/T = 2.010206
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.97868513581 4.21D-07 -1.37D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.978685135806 4.21D-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 -2.47088713 -0.28599353 -0.00348432 0.10198274 0.14736434
|
||
0.25675251 0.35994331 0.50992044 0.72758141 0.90377633
|
||
1.96435172
|
||
|
||
2 B1 0.04024845 0.17234043 0.36073327 1.74840580
|
||
|
||
3 B2 0.04024845 0.17234043 0.36073327 1.74840580
|
||
|
||
4 A2 0.35994331
|
||
|
||
E(LUMO) : -0.00348432 au (symmetry 1)
|
||
- E(HOMO) : -0.28599353 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28250922 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: -7.978685135806
|
||
@ Nuclear repulsion: 0.857142857143
|
||
@ Electronic energy: -8.835827992949
|
||
|
||
@ Final gradient norm: 0.000000420539
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:22:01 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 1.0005 -0.0229 0.1258 -0.0068 -0.4567 -0.2683 -0.0000
|
||
2 Li :s 0.0021 0.2615 0.0392 0.1040 -1.4375 -0.8597 -0.0000
|
||
3 Li :s -0.0043 0.1376 -0.7817 0.5495 1.7382 0.4377 0.0000
|
||
4 Li :pz -0.0101 0.2249 0.2219 -0.3899 0.6414 -0.9550 -0.0000
|
||
5 Li :pz 0.0022 0.0321 0.4813 1.1590 -0.1786 0.3002 -0.0000
|
||
6 Li :dxx -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 -0.5000
|
||
7 Li :dyy -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 0.5000
|
||
8 Li :dzz -0.0033 0.0227 -0.0198 0.0443 -0.0834 0.2293 -0.0000
|
||
9 H :s 0.0033 0.6404 0.1237 -0.1701 0.0086 0.1757 0.0000
|
||
10 H :s 0.0062 -0.0023 0.0135 -0.5346 -0.2851 0.5292 0.0000
|
||
11 H :pz -0.0016 -0.0097 0.0007 0.0066 -0.0005 0.0197 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.4104 0.7838 -0.1541 0.3810
|
||
2 Li :s 1.0781 3.5714 -0.3078 1.1729
|
||
3 Li :s 0.2677 0.3712 -0.3291 0.0344
|
||
4 Li :pz 1.5816 -0.2452 0.0057 0.9505
|
||
5 Li :pz 0.1224 -0.0302 -0.2707 -0.0523
|
||
6 Li :dxx -0.3863 -1.0302 -0.0005 -0.2641
|
||
7 Li :dyy -0.3863 -1.0302 -0.0005 -0.2641
|
||
8 Li :dzz 0.8547 -1.1780 0.2181 0.2222
|
||
9 H :s 0.1067 -0.0238 -2.4229 0.1627
|
||
10 H :s -2.6180 0.4381 2.6571 -1.3913
|
||
11 H :pz 0.0154 -0.0444 0.0357 1.1361
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.1030 -1.2671 0.1640 -0.1398
|
||
2 Li :px 0.9304 0.8816 -0.0597 0.0249
|
||
3 Li :dxz -0.0557 0.1267 0.9889 -0.2554
|
||
4 H :px 0.0061 -0.0094 0.0078 1.0368
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.1030 -1.2671 0.1640 -0.1398
|
||
2 Li :py 0.9304 0.8816 -0.0597 0.0249
|
||
3 Li :dyz -0.0557 0.1267 0.9889 -0.2554
|
||
4 H :py 0.0061 -0.0094 0.0078 1.0368
|
||
|
||
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 17:22:01 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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4709
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0012121193541947
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0012091854753837
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0013995568291918
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0014282466747364
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0014229477644676
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0014233846505025
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0014234370373813
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0014234416029772
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.001423441603
|
||
Final 2-norm of the CC vector function: 8.06619626D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
|
||
Total MP2 energy: -8.0012121194
|
||
|
||
Total CC2 energy: -8.0014234416
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1243491919 3.3837136377
|
||
2 0.2407098406 6.5500479559
|
||
3 0.2706885855 7.3658111016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.877074249675076
|
||
@@ 1 2 -7.760713600995870
|
||
@@ 1 3 -7.730734856093158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3637 %
|
||
|
||
Double Excitation Contribution : 4.6363 %
|
||
|
||
||T1||/||T2|| : 4.5353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.945673 |
|
||
| 1 1 | 3 1 | 3 | | 0.200895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115569 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137838 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078097 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.062166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
Printed all double excitations greater than 0.043064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1675 %
|
||
|
||
Double Excitation Contribution : 2.8325 %
|
||
|
||
||T1||/||T2|| : 5.8570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.962293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057779 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119363 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050377 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.047136 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.051410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.197147
|
||
|
||
Printed all double excitations greater than 0.033660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0599 %
|
||
|
||
Double Excitation Contribution : 4.9401 %
|
||
|
||
||T1||/||T2|| : 4.3866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.221488 |
|
||
| 1 1 | 3 1 | 3 | | 0.934688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128843 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.129376 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082001 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.066514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194997
|
||
|
||
Printed all double excitations greater than 0.044453
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1013324180 2.7573953599
|
||
2 0.2022373062 5.5031570414
|
||
3 0.2685415634 7.3073876567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.900091023573743
|
||
@@ 1 2 -7.799186135372152
|
||
@@ 1 3 -7.732881878249825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5151 %
|
||
|
||
||T1||/||T2|| : 13.8968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.895146 |
|
||
| 1 1 | 2 1 | 2 | | -0.351789 |
|
||
| 1 1 | 4 1 | 4 | | 0.216862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043611 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014865 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037315 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.031918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6766 %
|
||
|
||
||T1||/||T2|| : 12.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.343061 |
|
||
| 1 1 | 2 1 | 2 | | 0.851815 |
|
||
| 1 1 | 3 1 | 3 | | 0.304674 |
|
||
| 1 1 | 4 1 | 4 | | -0.206054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063891 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024694 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.031493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7913 %
|
||
|
||
||T1||/||T2|| : 11.1967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.252110 |
|
||
| 1 1 | 3 1 | 3 | | 0.716012 |
|
||
| 1 1 | 4 1 | 4 | | 0.619925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032379 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.030980 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032964 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044162 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021589 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033209 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.025186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.017792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615484580 4.3959571589
|
||
2 0.2666766989 7.2566421141
|
||
3 0.4337895689 11.8040146251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.839874983614322
|
||
@@ 2 2 -7.734746742683477
|
||
@@ 2 3 -7.567633872722602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6606 %
|
||
|
||
Double Excitation Contribution : 5.3394 %
|
||
|
||
||T1||/||T2|| : 4.2106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.916811 |
|
||
| 2 1 | 2 1 | 2 | | -0.320254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116121 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.133820 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089642 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066508 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.194587
|
||
|
||
Printed all double excitations greater than 0.046214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1967 %
|
||
|
||
Double Excitation Contribution : 4.8033 %
|
||
|
||
||T1||/||T2|| : 4.4519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.326466 |
|
||
| 2 1 | 2 1 | 2 | | 0.917278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.062088 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.104638 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.112977 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.103005 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.065316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195138
|
||
|
||
Printed all double excitations greater than 0.043833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9197 %
|
||
|
||
Double Excitation Contribution : 4.0803 %
|
||
|
||
||T1||/||T2|| : 4.8485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.976317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066161 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.052004 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.076655 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.092738 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.094869 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1485541231 4.0423633208
|
||
2 0.2610305382 7.1030022652
|
||
3 0.3923956429 10.6776286022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.852869318461054
|
||
@@ 2 2 -7.740392903414764
|
||
@@ 2 3 -7.609027798669114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7100 %
|
||
|
||
||T1||/||T2|| : 11.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.898881 |
|
||
| 2 1 | 2 1 | 2 | | -0.393392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038171 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051631 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032463 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.016852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 10.1997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.412547 |
|
||
| 2 1 | 2 1 | 2 | | 0.890557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027375 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036660 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.041416 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.050807 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034958 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7338 %
|
||
|
||
||T1||/||T2|| : 11.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.212304 |
|
||
| 2 1 | 3 1 | 3 | | -0.968946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022058 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018745 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.041064 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.044316 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.032200 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615484580 4.3959571589
|
||
2 0.2666766989 7.2566421141
|
||
3 0.4337895689 11.8040146251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.839874983614324
|
||
@@ 3 2 -7.734746742683478
|
||
@@ 3 3 -7.567633872722602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6606 %
|
||
|
||
Double Excitation Contribution : 5.3394 %
|
||
|
||
||T1||/||T2|| : 4.2106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.916811 |
|
||
| 3 1 | 2 1 | 2 | | -0.320254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116121 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.133820 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089642 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066508 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.194587
|
||
|
||
Printed all double excitations greater than 0.046214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1967 %
|
||
|
||
Double Excitation Contribution : 4.8033 %
|
||
|
||
||T1||/||T2|| : 4.4519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.326466 |
|
||
| 3 1 | 2 1 | 2 | | 0.917278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.062088 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.104638 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.112977 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.103005 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.065316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195138
|
||
|
||
Printed all double excitations greater than 0.043833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9197 %
|
||
|
||
Double Excitation Contribution : 4.0803 %
|
||
|
||
||T1||/||T2|| : 4.8485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.976317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066161 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.052004 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.076655 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.092738 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.094869 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1485541231 4.0423633208
|
||
2 0.2610305382 7.1030022652
|
||
3 0.3923956429 10.6776286022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.852869318461053
|
||
@@ 3 2 -7.740392903414767
|
||
@@ 3 3 -7.609027798669114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7100 %
|
||
|
||
||T1||/||T2|| : 11.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.898881 |
|
||
| 3 1 | 2 1 | 2 | | -0.393392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038171 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051631 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032463 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.016852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 10.1997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.412547 |
|
||
| 3 1 | 2 1 | 2 | | 0.890557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027375 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036660 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.041416 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.050807 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034958 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7338 %
|
||
|
||
||T1||/||T2|| : 11.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.212304 |
|
||
| 3 1 | 3 1 | 3 | | -0.968946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022058 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018745 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.041064 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.044316 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.032200 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4212494593 11.4627808858
|
||
2 0.6533827203 17.7794482379
|
||
3 0.7845759721 21.3493982189
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.580173982283176
|
||
@@ 4 2 -7.348040721314067
|
||
@@ 4 3 -7.216847469496537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3705 %
|
||
|
||
Double Excitation Contribution : 5.6295 %
|
||
|
||
||T1||/||T2|| : 4.0943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.971445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064239 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050006 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.108085 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.117435 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.109983 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.067064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.194289
|
||
|
||
Printed all double excitations greater than 0.047453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3441 %
|
||
|
||
Double Excitation Contribution : 99.6559 %
|
||
|
||
||T1||/||T2|| : 0.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.058659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
Printed all single excitations greater than 0.058659
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3494 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 1 1 | 2 1 | 2 | -0.707088 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707126 |
|
||
+=============================================================================+
|
||
|
||
|
||
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: 51
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4219493370 11.4818255265
|
||
2 0.6524839703 17.7549920072
|
||
3 0.7845772289 21.3494324170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.579474104591821
|
||
@@ 4 2 -7.348939471285484
|
||
@@ 4 3 -7.216846212737966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7900 %
|
||
|
||
||T1||/||T2|| : 11.2063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.996042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.044162 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.052865 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.042663 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.033842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.996042
|
||
|
||
|
||
Printed all double excitations greater than 0.017777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9987 %
|
||
|
||
||T1||/||T2|| : 0.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.003594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000719
|
||
|
||
|
||
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 : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0014234416029772
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0070554456490104
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0095551330637242
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0098016572204553
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0099378567176913
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0099249601195996
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0099284478947137
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0099327823397477
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0099335899000881
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0099334707863896
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0099334293940334
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0099334314986166
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.009933431499
|
||
Final 2-norm of the CC vector function: 6.09224873D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
|
||
Total RSTAR energy: -8.0014234416
|
||
|
||
Total CCSD energy: -8.0099334315
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.1142323464 3.1084202658
|
||
2 0.2307823569 6.2799073831
|
||
3 0.2628988325 7.1538411386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895701085144796
|
||
@@ 1 2 -7.779151074575014
|
||
@@ 1 3 -7.747034599030594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0593 %
|
||
|
||
Double Excitation Contribution : 10.9407 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.910089 |
|
||
| 1 1 | 3 1 | 3 | | 0.199569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9422 %
|
||
|
||
Double Excitation Contribution : 8.0578 %
|
||
|
||
||T1||/||T2|| : 3.3779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928555 |
|
||
| 1 1 | 3 1 | 3 | | 0.202436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.191773
|
||
|
||
Printed all double excitations greater than 0.056773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8065 %
|
||
|
||
Double Excitation Contribution : 10.1935 %
|
||
|
||
||T1||/||T2|| : 2.9682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.230244 |
|
||
| 1 1 | 3 1 | 3 | | 0.901090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.189533
|
||
|
||
Printed all double excitations greater than 0.063854
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.0985884399 2.6827279178
|
||
2 0.1995710064 5.4306033325
|
||
3 0.2619250407 7.1273429177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.911344991562736
|
||
@@ 1 2 -7.810362425091275
|
||
@@ 1 3 -7.748008390763340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.905684 |
|
||
| 1 1 | 2 1 | 2 | | -0.321084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
|
||
|
||
||T1||/||T2|| : 7.6617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.273709 |
|
||
| 1 1 | 2 1 | 2 | | 0.871169 |
|
||
| 1 1 | 3 1 | 3 | | 0.302822 |
|
||
| 1 1 | 4 1 | 4 | | -0.207453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5844 %
|
||
|
||
||T1||/||T2|| : 6.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.258957 |
|
||
| 1 1 | 3 1 | 3 | | 0.896176 |
|
||
| 1 1 | 4 1 | 4 | | 0.267408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197399
|
||
|
||
|
||
Printed all double excitations greater than 0.032152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1512573744 4.1159225295
|
||
2 0.2567102025 6.9854399518
|
||
3 0.4212522926 11.4628579843
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.858676057092921
|
||
@@ 2 2 -7.753223228964241
|
||
@@ 2 3 -7.588681138859513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.877594 |
|
||
| 2 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.349512 |
|
||
| 2 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9262 %
|
||
|
||
Double Excitation Contribution : 11.0738 %
|
||
|
||
||T1||/||T2|| : 2.8338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.936932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188601
|
||
|
||
Printed all double excitations greater than 0.066555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1410770833 3.8389027164
|
||
2 0.2524841494 6.8704431964
|
||
3 0.3849676592 10.4755028822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.868856348217270
|
||
@@ 2 2 -7.757449282092534
|
||
@@ 2 3 -7.624965772325909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.890723 |
|
||
| 2 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.415358 |
|
||
| 2 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 6.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.968044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197696
|
||
|
||
|
||
Printed all double excitations greater than 0.030272
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1512573744 4.1159225295
|
||
2 0.2567102025 6.9854399518
|
||
3 0.4212522926 11.4628579843
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.858676057092921
|
||
@@ 3 2 -7.753223228964241
|
||
@@ 3 3 -7.588681138859513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.877594 |
|
||
| 3 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.349512 |
|
||
| 3 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9262 %
|
||
|
||
Double Excitation Contribution : 11.0738 %
|
||
|
||
||T1||/||T2|| : 2.8338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.936932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188601
|
||
|
||
Printed all double excitations greater than 0.066555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1410770833 3.8389027164
|
||
2 0.2524841494 6.8704431964
|
||
3 0.3849676592 10.4755028822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.868856348217270
|
||
@@ 3 2 -7.757449282092535
|
||
@@ 3 3 -7.624965772325908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.890723 |
|
||
| 3 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.415358 |
|
||
| 3 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 6.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.968044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197696
|
||
|
||
|
||
Printed all double excitations greater than 0.030272
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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 0.4094801493 11.1425216687
|
||
2 0.5630122204 15.3203418446
|
||
3 0.6548797837 17.8201854044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600453282209073
|
||
@@ 4 2 -7.446921211084770
|
||
@@ 4 3 -7.355053647844043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1939 %
|
||
|
||
Double Excitation Contribution : 11.8061 %
|
||
|
||
||T1||/||T2|| : 2.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.939116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.939116
|
||
|
||
Printed all double excitations greater than 0.068720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2697 %
|
||
|
||
Double Excitation Contribution : 99.7303 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.051933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.051933
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8202 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 1 1 | 2 1 | 2 | -0.634682 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
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: 51
|
||
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 0.4098369483 11.1522306647
|
||
2 0.5517831423 15.0147830847
|
||
3 0.6597458705 17.9525983635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600096483159057
|
||
@@ 4 2 -7.458150289233865
|
||
@@ 4 3 -7.350187560983185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 5.9327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.986090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.986090
|
||
|
||
|
||
Printed all double excitations greater than 0.033243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8964 %
|
||
|
||
||T1||/||T2|| : 0.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.032188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.006438
|
||
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0099334314986166
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0099334403065043
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.009933440307
|
||
Final 2-norm of the CC vector function: 2.03418143D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
|
||
Total RSTAR energy: -8.0099334315
|
||
|
||
Total CC3 energy: -8.0099334403
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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= 0.262899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1142323653 3.1084207821
|
||
2 0.2307823585 6.2799074256
|
||
3 0.2628988415 7.1538413850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895701074980730
|
||
@@ 1 2 -7.779151081820902
|
||
@@ 1 3 -7.747034598786597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0593 %
|
||
|
||
Double Excitation Contribution : 10.9407 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.910089 |
|
||
| 1 1 | 3 1 | 3 | | 0.199569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9422 %
|
||
|
||
Double Excitation Contribution : 8.0578 %
|
||
|
||
||T1||/||T2|| : 3.3779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928555 |
|
||
| 1 1 | 3 1 | 3 | | 0.202437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.191773
|
||
|
||
Printed all double excitations greater than 0.056773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8065 %
|
||
|
||
Double Excitation Contribution : 10.1935 %
|
||
|
||
||T1||/||T2|| : 2.9682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.230244 |
|
||
| 1 1 | 3 1 | 3 | | 0.901090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.189533
|
||
|
||
Printed all double excitations greater than 0.063854
|
||
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= 0.262899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114232 3.108421
|
||
2 0.230782 6.279907
|
||
3 0.262899 7.153841
|
||
|
||
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 -7.747034598786598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0593 %
|
||
|
||
Double Excitation Contribution : 10.9407 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.910089 |
|
||
| 1 1 | 3 1 | 3 | | 0.199569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9422 %
|
||
|
||
Double Excitation Contribution : 8.0578 %
|
||
|
||
||T1||/||T2|| : 3.3779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928555 |
|
||
| 1 1 | 3 1 | 3 | | 0.202437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.191773
|
||
|
||
Printed all double excitations greater than 0.056773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8065 %
|
||
|
||
Double Excitation Contribution : 10.1935 %
|
||
|
||
||T1||/||T2|| : 2.9682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.230244 |
|
||
| 1 1 | 3 1 | 3 | | 0.901090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.189533
|
||
|
||
Printed all double excitations greater than 0.063854
|
||
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= 0.230782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114232 3.108421
|
||
2 0.230782 6.279907
|
||
|
||
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 -7.779151081820903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0593 %
|
||
|
||
Double Excitation Contribution : 10.9407 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.910089 |
|
||
| 1 1 | 3 1 | 3 | | 0.199569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9422 %
|
||
|
||
Double Excitation Contribution : 8.0578 %
|
||
|
||
||T1||/||T2|| : 3.3779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928555 |
|
||
| 1 1 | 3 1 | 3 | | 0.202437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.191773
|
||
|
||
Printed all double excitations greater than 0.056773
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114232 3.108421
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.895701074980730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0593 %
|
||
|
||
Double Excitation Contribution : 10.9407 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.910089 |
|
||
| 1 1 | 3 1 | 3 | | 0.199569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066153
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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= 0.261925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0985884448 2.6827280489
|
||
2 0.1995710243 5.4306038188
|
||
3 0.2619250526 7.1273432402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.911344995549869
|
||
@@ 1 2 -7.810362416030321
|
||
@@ 1 3 -7.748008387717634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.905684 |
|
||
| 1 1 | 2 1 | 2 | | -0.321084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
|
||
|
||
||T1||/||T2|| : 7.6617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.273709 |
|
||
| 1 1 | 2 1 | 2 | | 0.871169 |
|
||
| 1 1 | 3 1 | 3 | | 0.302822 |
|
||
| 1 1 | 4 1 | 4 | | -0.207453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5844 %
|
||
|
||
||T1||/||T2|| : 6.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.258957 |
|
||
| 1 1 | 3 1 | 3 | | 0.896176 |
|
||
| 1 1 | 4 1 | 4 | | 0.267408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197399
|
||
|
||
|
||
Printed all double excitations greater than 0.032152
|
||
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= 0.261925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098588 2.682728
|
||
2 0.199571 5.430604
|
||
3 0.261925 7.127343
|
||
|
||
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 -7.748008387717634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.905684 |
|
||
| 1 1 | 2 1 | 2 | | -0.321084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
|
||
|
||
||T1||/||T2|| : 7.6617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.273709 |
|
||
| 1 1 | 2 1 | 2 | | 0.871169 |
|
||
| 1 1 | 3 1 | 3 | | 0.302822 |
|
||
| 1 1 | 4 1 | 4 | | -0.207453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5844 %
|
||
|
||
||T1||/||T2|| : 6.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.258957 |
|
||
| 1 1 | 3 1 | 3 | | 0.896176 |
|
||
| 1 1 | 4 1 | 4 | | 0.267408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197399
|
||
|
||
|
||
Printed all double excitations greater than 0.032152
|
||
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= 0.199571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098588 2.682728
|
||
2 0.199571 5.430604
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.810362416030321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.905684 |
|
||
| 1 1 | 2 1 | 2 | | -0.321084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
|
||
|
||
||T1||/||T2|| : 7.6617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.273709 |
|
||
| 1 1 | 2 1 | 2 | | 0.871169 |
|
||
| 1 1 | 3 1 | 3 | | 0.302822 |
|
||
| 1 1 | 4 1 | 4 | | -0.207453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025884
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098588 2.682728
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.911344995549869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.905684 |
|
||
| 1 1 | 2 1 | 2 | | -0.321084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.421252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1512573845 4.1159228055
|
||
2 0.2567102128 6.9854402323
|
||
3 0.4212523034 11.4628582761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.858676055758457
|
||
@@ 2 2 -7.753223227464128
|
||
@@ 2 3 -7.588681136945148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.877594 |
|
||
| 2 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.349512 |
|
||
| 2 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9262 %
|
||
|
||
Double Excitation Contribution : 11.0738 %
|
||
|
||
||T1||/||T2|| : 2.8338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.936932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188601
|
||
|
||
Printed all double excitations greater than 0.066555
|
||
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= 0.421252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151257 4.115923
|
||
2 0.256710 6.985440
|
||
3 0.421252 11.462858
|
||
|
||
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 -7.588681136945148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.877594 |
|
||
| 2 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.349512 |
|
||
| 2 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9262 %
|
||
|
||
Double Excitation Contribution : 11.0738 %
|
||
|
||
||T1||/||T2|| : 2.8338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.936932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188601
|
||
|
||
Printed all double excitations greater than 0.066555
|
||
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= 0.256710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151257 4.115923
|
||
2 0.256710 6.985440
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.753223227464127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.877594 |
|
||
| 2 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.349512 |
|
||
| 2 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151257 4.115923
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.858676055758457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.877594 |
|
||
| 2 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.384968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1410770950 3.8389030358
|
||
2 0.2524841611 6.8704435158
|
||
3 0.3849676723 10.4755032400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.868856345288830
|
||
@@ 2 2 -7.757449279163675
|
||
@@ 2 3 -7.624965767983179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.890723 |
|
||
| 2 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.415358 |
|
||
| 2 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 6.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.968044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197696
|
||
|
||
|
||
Printed all double excitations greater than 0.030272
|
||
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= 0.384968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141077 3.838903
|
||
2 0.252484 6.870444
|
||
3 0.384968 10.475503
|
||
|
||
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 -7.624965767983178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.890723 |
|
||
| 2 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.415358 |
|
||
| 2 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 6.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.968044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197696
|
||
|
||
|
||
Printed all double excitations greater than 0.030272
|
||
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= 0.252484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141077 3.838903
|
||
2 0.252484 6.870444
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.757449279163675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.890723 |
|
||
| 2 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.415358 |
|
||
| 2 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141077 3.838903
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.868856345288830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.890723 |
|
||
| 2 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.421252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1512573845 4.1159228055
|
||
2 0.2567102128 6.9854402323
|
||
3 0.4212523034 11.4628582761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.858676055758457
|
||
@@ 3 2 -7.753223227464129
|
||
@@ 3 3 -7.588681136945148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.877594 |
|
||
| 3 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.349512 |
|
||
| 3 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9262 %
|
||
|
||
Double Excitation Contribution : 11.0738 %
|
||
|
||
||T1||/||T2|| : 2.8338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.936932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188601
|
||
|
||
Printed all double excitations greater than 0.066555
|
||
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= 0.421252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151257 4.115923
|
||
2 0.256710 6.985440
|
||
3 0.421252 11.462858
|
||
|
||
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 -7.588681136945148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.877594 |
|
||
| 3 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.349512 |
|
||
| 3 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9262 %
|
||
|
||
Double Excitation Contribution : 11.0738 %
|
||
|
||
||T1||/||T2|| : 2.8338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.936932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188601
|
||
|
||
Printed all double excitations greater than 0.066555
|
||
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= 0.256710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151257 4.115923
|
||
2 0.256710 6.985440
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.753223227464129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.877594 |
|
||
| 3 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1681 %
|
||
|
||
Double Excitation Contribution : 10.8319 %
|
||
|
||
||T1||/||T2|| : 2.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.349512 |
|
||
| 3 1 | 2 1 | 2 | | 0.874500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.188858
|
||
|
||
Printed all double excitations greater than 0.065824
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151257 4.115923
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.858676055758457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5436 %
|
||
|
||
Double Excitation Contribution : 11.4564 %
|
||
|
||
||T1||/||T2|| : 2.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.877594 |
|
||
| 3 1 | 2 1 | 2 | | -0.332783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188195
|
||
|
||
Printed all double excitations greater than 0.067695
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.384968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1410770950 3.8389030358
|
||
2 0.2524841611 6.8704435158
|
||
3 0.3849676723 10.4755032400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.868856345288830
|
||
@@ 3 2 -7.757449279163676
|
||
@@ 3 3 -7.624965767983179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.890723 |
|
||
| 3 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.415358 |
|
||
| 3 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 6.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.968044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197696
|
||
|
||
|
||
Printed all double excitations greater than 0.030272
|
||
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= 0.384968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141077 3.838903
|
||
2 0.252484 6.870444
|
||
3 0.384968 10.475503
|
||
|
||
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 -7.624965767983178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.890723 |
|
||
| 3 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.415358 |
|
||
| 3 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 6.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.968044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197696
|
||
|
||
|
||
Printed all double excitations greater than 0.030272
|
||
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= 0.252484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141077 3.838903
|
||
2 0.252484 6.870444
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.757449279163676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.890723 |
|
||
| 3 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
|
||
|
||
||T1||/||T2|| : 6.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.415358 |
|
||
| 3 1 | 2 1 | 2 | | 0.882544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141077 3.838903
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.868856345288830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.890723 |
|
||
| 3 1 | 2 1 | 2 | | -0.396385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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= 0.654880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4094801594 11.1425219442
|
||
2 0.5630122294 15.3203420888
|
||
3 0.6548797925 17.8201856440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600453280890024
|
||
@@ 4 2 -7.446921210916313
|
||
@@ 4 3 -7.355053647844038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1939 %
|
||
|
||
Double Excitation Contribution : 11.8061 %
|
||
|
||
||T1||/||T2|| : 2.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.939116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.939116
|
||
|
||
Printed all double excitations greater than 0.068720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2697 %
|
||
|
||
Double Excitation Contribution : 99.7303 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.051933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.051933
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8202 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 1 1 | 2 1 | 2 | -0.634682 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
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= 0.654880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409480 11.142522
|
||
2 0.563012 15.320342
|
||
3 0.654880 17.820186
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.355053647844038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1939 %
|
||
|
||
Double Excitation Contribution : 11.8061 %
|
||
|
||
||T1||/||T2|| : 2.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.939116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.939116
|
||
|
||
Printed all double excitations greater than 0.068720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2697 %
|
||
|
||
Double Excitation Contribution : 99.7303 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.051933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.051933
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8202 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 1 1 | 2 1 | 2 | -0.634682 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
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= 0.563012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409480 11.142522
|
||
2 0.563012 15.320342
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.446921210916313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1939 %
|
||
|
||
Double Excitation Contribution : 11.8061 %
|
||
|
||
||T1||/||T2|| : 2.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.939116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.939116
|
||
|
||
Printed all double excitations greater than 0.068720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2697 %
|
||
|
||
Double Excitation Contribution : 99.7303 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.051933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.051933
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409480 11.142522
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.600453280890024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1939 %
|
||
|
||
Double Excitation Contribution : 11.8061 %
|
||
|
||
||T1||/||T2|| : 2.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.939116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.939116
|
||
|
||
Printed all double excitations greater than 0.068720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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= 0.659746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4098369616 11.1522310249
|
||
2 0.5517831511 15.0147833244
|
||
3 0.6597458793 17.9525986039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.600096478729137
|
||
@@ 4 2 -7.458150289233863
|
||
@@ 4 3 -7.350187560959017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 5.9327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.986090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8964 %
|
||
|
||
||T1||/||T2|| : 0.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.032188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.006438
|
||
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
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= 0.659746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409837 11.152231
|
||
2 0.551783 15.014783
|
||
3 0.659746 17.952599
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.350187560959017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 5.9327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.986090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8964 %
|
||
|
||
||T1||/||T2|| : 0.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.032188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.006438
|
||
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
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= 0.551783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409837 11.152231
|
||
2 0.551783 15.014783
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.458150289233863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 5.9327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.986090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.679588 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
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= 0.409837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409837 11.152231
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.600096478729137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 5.9327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.986090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033243
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
Total MP2 energy: -8.0012121194
|
||
Total CC2 energy: -8.0014234416
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1243492 | 3.38371 | 27291.493 | 95.36 |
|
||
| ^1A1 | 2 | 0.2407098 | 6.55005 | 52829.703 | 97.17 |
|
||
| ^1A1 | 3 | 0.2706886 | 7.36581 | 59409.277 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1013324 | 2.75740 | 22239.895 | 99.48 |
|
||
| ^3A1 | 2 | 0.2022373 | 5.50316 | 44385.958 | 99.32 |
|
||
| ^3A1 | 3 | 0.2685416 | 7.30739 | 58938.060 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1615485 | 4.39596 | 35455.788 | 94.66 |
|
||
| ^1B1 | 2 | 0.2666767 | 7.25664 | 58528.770 | 95.20 |
|
||
| ^1B1 | 3 | 0.4337896 | 11.80401 | 95205.805 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1485541 | 4.04236 | 32603.861 | 99.29 |
|
||
| ^3B1 | 2 | 0.2610305 | 7.10300 | 57289.581 | 99.05 |
|
||
| ^3B1 | 3 | 0.3923956 | 10.67763 | 86120.888 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1615485 | 4.39596 | 35455.788 | 94.66 |
|
||
| ^1B2 | 2 | 0.2666767 | 7.25664 | 58528.770 | 95.20 |
|
||
| ^1B2 | 3 | 0.4337896 | 11.80401 | 95205.805 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1485541 | 4.04236 | 32603.861 | 99.29 |
|
||
| ^3B2 | 2 | 0.2610305 | 7.10300 | 57289.581 | 99.05 |
|
||
| ^3B2 | 3 | 0.3923956 | 10.67763 | 86120.888 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4212495 | 11.46278 | 92453.569 | 94.37 |
|
||
| ^1A2 | 2 | 0.6533827 | 17.77945 | 143400.930 | 0.34 |
|
||
| ^1A2 | 3 | 0.7845760 | 21.34940 | 172194.521 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4219493 | 11.48183 | 92607.174 | 99.21 |
|
||
| ^3A2 | 2 | 0.6524840 | 17.75499 | 143203.678 | 0.00 |
|
||
| ^3A2 | 3 | 0.7845772 | 21.34943 | 172194.796 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8770742497
|
||
2 ^1A1 -7.7607136010
|
||
3 ^1A1 -7.7307348561
|
||
1 ^3A1 -7.9000910236
|
||
2 ^3A1 -7.7991861354
|
||
3 ^3A1 -7.7328818782
|
||
1 ^1B1 -7.8398749836
|
||
2 ^1B1 -7.7347467427
|
||
3 ^1B1 -7.5676338727
|
||
1 ^3B1 -7.8528693185
|
||
2 ^3B1 -7.7403929034
|
||
3 ^3B1 -7.6090277987
|
||
1 ^1B2 -7.8398749836
|
||
2 ^1B2 -7.7347467427
|
||
3 ^1B2 -7.5676338727
|
||
1 ^3B2 -7.8528693185
|
||
2 ^3B2 -7.7403929034
|
||
3 ^3B2 -7.6090277987
|
||
1 ^1A2 -7.5801739823
|
||
2 ^1A2 -7.3480407213
|
||
3 ^1A2 -7.2168474695
|
||
1 ^3A2 -7.5794741046
|
||
2 ^3A2 -7.3489394713
|
||
3 ^3A2 -7.2168462127
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
Total RSTAR energy: -8.0014234416
|
||
Total CCSD energy: -8.0099334315
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1142323 | 3.10842 | 25071.102 | 89.06 |
|
||
| ^1A1 | 2 | 0.2307824 | 6.27991 | 50650.872 | 91.94 |
|
||
| ^1A1 | 3 | 0.2628988 | 7.15384 | 57699.624 | 89.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0985884 | 2.68273 | 21637.661 | 98.63 |
|
||
| ^3A1 | 2 | 0.1995710 | 5.43060 | 43800.773 | 98.33 |
|
||
| ^3A1 | 3 | 0.2619250 | 7.12734 | 57485.901 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1512574 | 4.11592 | 33197.156 | 88.54 |
|
||
| ^1B1 | 2 | 0.2567102 | 6.98544 | 56341.377 | 89.17 |
|
||
| ^1B1 | 3 | 0.4212523 | 11.46286 | 92454.191 | 88.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1410771 | 3.83890 | 30962.841 | 97.71 |
|
||
| ^3B1 | 2 | 0.2524841 | 6.87044 | 55413.865 | 97.40 |
|
||
| ^3B1 | 3 | 0.3849677 | 10.47550 | 84490.634 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1512574 | 4.11592 | 33197.156 | 88.54 |
|
||
| ^1B2 | 2 | 0.2567102 | 6.98544 | 56341.377 | 89.17 |
|
||
| ^1B2 | 3 | 0.4212523 | 11.46286 | 92454.191 | 88.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1410771 | 3.83890 | 30962.841 | 97.71 |
|
||
| ^3B2 | 2 | 0.2524841 | 6.87044 | 55413.865 | 97.40 |
|
||
| ^3B2 | 3 | 0.3849677 | 10.47550 | 84490.634 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4094801 | 11.14252 | 89870.504 | 88.19 |
|
||
| ^1A2 | 2 | 0.5630122 | 15.32034 | 123566.898 | 0.27 |
|
||
| ^1A2 | 3 | 0.6548798 | 17.82019 | 143729.498 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4098369 | 11.15223 | 89948.812 | 97.24 |
|
||
| ^3A2 | 2 | 0.5517831 | 15.01478 | 121102.401 | 0.00 |
|
||
| ^3A2 | 3 | 0.6597459 | 17.95260 | 144797.480 | 0.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8957010851
|
||
2 ^1A1 -7.7791510746
|
||
3 ^1A1 -7.7470345990
|
||
1 ^3A1 -7.9113449916
|
||
2 ^3A1 -7.8103624251
|
||
3 ^3A1 -7.7480083908
|
||
1 ^1B1 -7.8586760571
|
||
2 ^1B1 -7.7532232290
|
||
3 ^1B1 -7.5886811389
|
||
1 ^3B1 -7.8688563482
|
||
2 ^3B1 -7.7574492821
|
||
3 ^3B1 -7.6249657723
|
||
1 ^1B2 -7.8586760571
|
||
2 ^1B2 -7.7532232290
|
||
3 ^1B2 -7.5886811389
|
||
1 ^3B2 -7.8688563482
|
||
2 ^3B2 -7.7574492821
|
||
3 ^3B2 -7.6249657723
|
||
1 ^1A2 -7.6004532822
|
||
2 ^1A2 -7.4469212111
|
||
3 ^1A2 -7.3550536478
|
||
1 ^3A2 -7.6000964832
|
||
2 ^3A2 -7.4581502892
|
||
3 ^3A2 -7.3501875610
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
Total RSTAR energy: -8.0099334315
|
||
Total CC3 energy: -8.0099334403
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1142324 | 3.10842 | 25071.106 | 89.06 |
|
||
| ^1A1 | 2 | 0.2307824 | 6.27991 | 50650.873 | 91.94 |
|
||
| ^1A1 | 3 | 0.2628988 | 7.15384 | 57699.626 | 89.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0985884 | 2.68273 | 21637.662 | 98.63 |
|
||
| ^3A1 | 2 | 0.1995710 | 5.43060 | 43800.777 | 98.33 |
|
||
| ^3A1 | 3 | 0.2619251 | 7.12734 | 57485.904 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1512574 | 4.11592 | 33197.158 | 88.54 |
|
||
| ^1B1 | 2 | 0.2567102 | 6.98544 | 56341.379 | 89.17 |
|
||
| ^1B1 | 3 | 0.4212523 | 11.46286 | 92454.193 | 88.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1410771 | 3.83890 | 30962.843 | 97.71 |
|
||
| ^3B1 | 2 | 0.2524842 | 6.87044 | 55413.868 | 97.40 |
|
||
| ^3B1 | 3 | 0.3849677 | 10.47550 | 84490.637 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1512574 | 4.11592 | 33197.158 | 88.54 |
|
||
| ^1B2 | 2 | 0.2567102 | 6.98544 | 56341.379 | 89.17 |
|
||
| ^1B2 | 3 | 0.4212523 | 11.46286 | 92454.193 | 88.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1410771 | 3.83890 | 30962.843 | 97.71 |
|
||
| ^3B2 | 2 | 0.2524842 | 6.87044 | 55413.868 | 97.40 |
|
||
| ^3B2 | 3 | 0.3849677 | 10.47550 | 84490.637 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4094802 | 11.14252 | 89870.506 | 88.19 |
|
||
| ^1A2 | 2 | 0.5630122 | 15.32034 | 123566.900 | 0.27 |
|
||
| ^1A2 | 3 | 0.6548798 | 17.82019 | 143729.500 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4098370 | 11.15223 | 89948.815 | 97.24 |
|
||
| ^3A2 | 2 | 0.5517832 | 15.01478 | 121102.403 | 0.00 |
|
||
| ^3A2 | 3 | 0.6597459 | 17.95260 | 144797.482 | 0.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8957010750
|
||
2 ^1A1 -7.7791510818
|
||
3 ^1A1 -7.7470345988
|
||
1 ^3A1 -7.9113449955
|
||
2 ^3A1 -7.8103624160
|
||
3 ^3A1 -7.7480083877
|
||
1 ^1B1 -7.8586760558
|
||
2 ^1B1 -7.7532232275
|
||
3 ^1B1 -7.5886811369
|
||
1 ^3B1 -7.8688563453
|
||
2 ^3B1 -7.7574492792
|
||
3 ^3B1 -7.6249657680
|
||
1 ^1B2 -7.8586760558
|
||
2 ^1B2 -7.7532232275
|
||
3 ^1B2 -7.5886811369
|
||
1 ^3B2 -7.8688563453
|
||
2 ^3B2 -7.7574492792
|
||
3 ^3B2 -7.6249657680
|
||
1 ^1A2 -7.6004532809
|
||
2 ^1A2 -7.4469212109
|
||
3 ^1A2 -7.3550536478
|
||
1 ^3A2 -7.6000964787
|
||
2 ^3A2 -7.4581502892
|
||
3 ^3A2 -7.3501875610
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 116.058 16.441
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:22:18 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 56 seconds
|
||
Total wall time used in DALTON: 16.49 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:22:18 2019
|
||
Host name : nazare064.cluster
|