8836 lines
382 KiB
Plaintext
8836 lines
382 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Sat Jan 18 07:32:56 2020
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Host name : nazare094.cluster
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|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
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||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 2.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
------------------------------------------------------------------------
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||
|
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Atomic type no. 1
|
||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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Number of basis sets to read; 2
|
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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||
|
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Atomic type no. 2
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--------------------
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||
Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
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||
1 : 0.00000000 0.00000000 2.09855044 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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
|
||
|
||
|
||
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 : 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.421406 0.000000 1.000000 0.000000
|
||
IC 1.421406 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 355548.74 MHz ( 11.859830 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.250000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.19420177 3.03535794 10.12486426
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 1.25 seconds
|
||
Total CPU time used in HERMIT: 1.41 seconds
|
||
Total wall time used in HERMIT: 0.36 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
|
||
-2.495534 -0.577363 -0.165109 -0.065994
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:32:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.73 seconds
|
||
WALL time used in FORMSUP is 0.18 seconds
|
||
@ 1 -7.93094335975 7.38D-01 -7.93D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.947530
|
||
@ MULPOP Li 0.59; H -0.59;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.96380698307 1.45D-01 -3.29D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.972357
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.96638441458 2.69D-02 -2.58D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.976099
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.96655946047 5.71D-03 -1.75D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.976502
|
||
@ MULPOP Li 0.25; H -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.96657413390 1.39D-03 -1.47D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.976518
|
||
@ MULPOP Li 0.25; H -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.96657526437 2.78D-04 -1.13D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.976539
|
||
@ MULPOP Li 0.26; H -0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.96657530996 3.25D-05 -4.56D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.976548
|
||
@ MULPOP Li 0.26; H -0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.96657531039 2.82D-06 -4.29D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.976549
|
||
@ MULPOP Li 0.26; H -0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.96657531039 4.02D-07 -2.60D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.966575310394 4.02D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.42132746 -0.31736045 -0.00040750 0.05135281 0.05854745
|
||
0.14667277 0.17011407 0.18039910 0.20699272 0.35262626
|
||
0.38948130 0.43078677 0.46161665 0.51079322 0.51288839
|
||
0.67489717 0.79534760 0.85359914 0.97442892 1.00093302
|
||
1.13941279 1.23264554
|
||
|
||
2 B1 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881
|
||
0.49217624 0.49270446 0.66345182 0.99460569 1.07975601
|
||
1.25047315 1.27413108 1.35563593 1.46852305 1.53630102
|
||
1.97627746 2.49195873 3.34987097 4.36217085 5.08126251
|
||
|
||
3 B2 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881
|
||
0.49217624 0.49270446 0.66345182 0.99460569 1.07975601
|
||
1.25047315 1.27413108 1.35563593 1.46852305 1.53630102
|
||
1.97627746 2.49195873 3.34987097 4.36217085 5.08126251
|
||
|
||
4 A2 0.17011407 0.46161665 0.51079322 1.00093302 1.23264554
|
||
1.24904228 1.35753195 1.98356257 2.81351698 6.35647225
|
||
8.71466212
|
||
|
||
E(LUMO) : -0.00040750 au (symmetry 1)
|
||
- E(HOMO) : -0.31736045 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31695295 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.109 0.278
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.966575310394
|
||
@ Nuclear repulsion: 1.250000000000
|
||
@ Electronic energy: -9.216575310394
|
||
|
||
@ Final gradient norm: 0.000000401537
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:32:57 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.0011 -0.0132 0.0048 0.0533 0.0222 0.0531 -0.0000
|
||
2 Li :s 0.0103 0.2266 0.0764 0.0352 -0.0658 0.1219 -0.0000
|
||
3 Li :s 0.0021 0.0895 10.4255 23.5096 29.1059 31.3421 -0.0000
|
||
4 Li :s -0.0182 0.3767 -17.8180 -44.4980 -48.3470 -55.6891 0.0000
|
||
5 Li :s 0.0007 0.0149 2.5557 4.9115 4.5969 3.9375 -0.0000
|
||
6 Li :pz -0.0211 0.0958 -0.0378 0.0061 0.0329 0.0200 -0.0000
|
||
7 Li :pz -0.0139 0.1579 0.3224 -1.5892 2.0806 -1.7815 0.0000
|
||
8 Li :pz -0.0006 0.0555 0.0908 -0.9899 1.8096 -1.0192 0.0000
|
||
9 Li :pz 0.0001 0.0032 -0.5432 1.1182 -1.2480 0.5897 -0.0000
|
||
10 Li :dxx -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 -0.4081
|
||
11 Li :dyy -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 0.4081
|
||
12 Li :dzz -0.0081 0.0168 0.0508 -0.3155 0.2376 -0.0523 0.0000
|
||
13 Li :dxx -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 1.8312
|
||
14 Li :dyy -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 -1.8312
|
||
15 Li :dzz 0.0021 -0.0164 -0.0503 0.7476 -0.1666 -0.7258 -0.0000
|
||
16 Li :dxx 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 -0.9085
|
||
17 Li :dyy 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 0.9085
|
||
18 Li :dzz 0.0019 -0.0264 2.0412 4.6170 5.5019 7.3368 -0.0000
|
||
19 Li :fxxz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 -0.0138
|
||
20 Li :fyyz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 0.0138
|
||
21 Li :fzzz -0.0028 0.0067 0.0033 -0.0140 0.0249 -0.0293 0.0000
|
||
22 Li :fxxz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 0.0413
|
||
23 Li :fyyz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 -0.0413
|
||
24 Li :fzzz 0.0006 -0.0038 -0.0280 0.1242 -0.1571 0.2520 -0.0000
|
||
25 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 -0.1393
|
||
26 Li :g500 0.0006 0.0008 -0.0149 0.0036 -0.0281 -0.1211 0.0000
|
||
27 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 -0.1397
|
||
28 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 0.1393
|
||
29 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 0.1397
|
||
30 Li :g500 -0.0010 0.0028 0.0150 -0.0713 0.0561 0.0388 0.0000
|
||
31 H :s 0.0241 0.8236 -0.1203 -0.0799 0.1069 0.1535 -0.0000
|
||
32 H :s -0.0022 -0.0325 0.0128 -0.0406 0.0470 -0.0908 0.0000
|
||
33 H :s 0.0322 -0.1826 -0.2849 1.2848 -1.6213 2.0225 -0.0000
|
||
34 H :s -0.0039 0.0046 -0.2645 0.7765 -1.1082 -1.2675 0.0000
|
||
35 H :pz 0.0002 0.0033 0.0065 -0.0122 0.0220 0.0477 -0.0000
|
||
36 H :pz -0.0046 -0.0223 -0.0239 0.0481 -0.0858 -0.1833 0.0000
|
||
37 H :pz -0.0128 0.0041 0.0996 -0.3932 0.5104 -0.4715 0.0000
|
||
41 H :dxx -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 0.0008
|
||
42 H :dyy -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 -0.0008
|
||
43 H :dzz 0.0012 0.0054 -0.0028 0.0102 -0.0120 0.0134 -0.0000
|
||
44 H :fxxz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 -0.0001
|
||
45 H :fyyz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 0.0001
|
||
46 H :fzzz 0.0002 0.0013 0.0026 -0.0052 0.0090 0.0167 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0654 -0.0402 0.1860 0.1000 -0.0150
|
||
2 Li :s -0.2889 -0.0328 0.2381 0.3534 -0.2261
|
||
3 Li :s -59.0746 13.3581 35.7491 -52.4682 39.9727
|
||
4 Li :s 100.2708 -9.6703 -60.1496 92.3214 -67.1660
|
||
5 Li :s -6.5826 0.2352 2.6656 -4.6715 3.1817
|
||
6 Li :pz 0.0354 -0.1099 0.1133 0.0093 -0.0081
|
||
7 Li :pz -1.0378 5.5269 -7.1413 -3.2813 1.7876
|
||
8 Li :pz -0.3853 4.8912 1.6928 1.4460 0.9329
|
||
9 Li :pz 0.1781 -1.2982 -0.0116 -0.2003 -0.2565
|
||
10 Li :dxx -0.0272 -0.1566 0.0667 0.0975 0.5198
|
||
11 Li :dyy -0.0272 -0.1566 0.0667 0.0975 0.5198
|
||
12 Li :dzz 0.0428 0.7714 -1.7591 -1.5318 -0.3945
|
||
13 Li :dxx 0.2474 0.0998 1.1285 -0.0689 -2.6324
|
||
14 Li :dyy 0.2474 0.0998 1.1285 -0.0689 -2.6324
|
||
15 Li :dzz -0.9648 -1.3179 2.7938 4.7017 2.8335
|
||
16 Li :dxx -11.8246 0.9722 7.6134 -11.1437 8.8485
|
||
17 Li :dyy -11.8246 0.9722 7.6134 -11.1437 8.8485
|
||
18 Li :dzz -11.0631 2.8530 9.6811 -11.0886 7.6877
|
||
19 Li :fxxz 0.0615 -0.1955 0.4950 0.1942 -0.0782
|
||
20 Li :fyyz 0.0615 -0.1955 0.4950 0.1942 -0.0782
|
||
21 Li :fzzz -0.0296 0.0297 -0.2313 -0.1158 0.0335
|
||
22 Li :fxxz 0.1975 -0.5586 1.2982 0.5370 -0.2460
|
||
23 Li :fyyz 0.1975 -0.5586 1.2982 0.5370 -0.2460
|
||
24 Li :fzzz 0.1623 -0.3071 1.2791 0.4743 -0.2687
|
||
25 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929
|
||
26 Li :g500 -0.0610 -0.0810 0.0190 0.0531 0.3859
|
||
27 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045
|
||
28 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929
|
||
29 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045
|
||
30 Li :g500 0.0260 0.1863 -0.3717 -0.4526 -0.1794
|
||
31 H :s 0.0119 -0.3382 -0.2277 0.2040 0.2183
|
||
32 H :s -0.0468 0.1317 -0.3413 -0.1321 0.0524
|
||
33 H :s 1.3397 -3.7083 10.2663 4.4402 -1.5319
|
||
34 H :s -0.5932 -7.3785 -13.4793 -6.4238 -0.5018
|
||
35 H :pz 0.0145 0.1191 0.2159 0.0468 -0.0242
|
||
36 H :pz -0.0506 -0.4434 -0.8161 -0.1718 0.1087
|
||
37 H :pz -0.3238 1.4122 -2.1968 -0.9812 0.4502
|
||
40 H :dzz -0.0011 0.0012 -0.0105 -0.0013 0.0027
|
||
41 H :dxx -0.0122 0.0154 -0.1085 -0.0301 0.0182
|
||
42 H :dyy -0.0122 0.0154 -0.1085 -0.0301 0.0182
|
||
43 H :dzz 0.0052 -0.0438 0.0158 -0.0047 -0.0180
|
||
44 H :fxxz 0.0053 0.0425 0.0830 0.0210 -0.0080
|
||
45 H :fyyz 0.0053 0.0425 0.0830 0.0210 -0.0080
|
||
46 H :fzzz 0.0047 0.0461 0.0779 0.0168 -0.0088
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 0.0000
|
||
2 Li :px 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000
|
||
3 Li :px -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000
|
||
4 Li :px 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000
|
||
5 Li :dxz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 0.0000
|
||
6 Li :dxz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000
|
||
7 Li :dxz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000
|
||
8 Li :fxxx -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822
|
||
9 Li :fxyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466
|
||
10 Li :fxzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000
|
||
11 Li :fxxx 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632
|
||
12 Li :fxyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895
|
||
13 Li :fxzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000
|
||
14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067
|
||
15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200
|
||
16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000
|
||
17 H :px -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000
|
||
18 H :px 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000
|
||
19 H :px 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000
|
||
21 H :dxz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 -0.0000
|
||
22 H :fxxx -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004
|
||
23 H :fxyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011
|
||
24 H :fxzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.3328 0.0325 0.0501
|
||
2 Li :px -0.1493 -0.2615 1.8288
|
||
3 Li :px 2.3507 0.0876 -0.0498
|
||
4 Li :px -0.6350 -0.0187 0.0112
|
||
5 Li :dxz -0.0857 2.9949 0.8252
|
||
6 Li :dxz 0.1896 -11.5918 -1.3484
|
||
7 Li :dxz -0.0012 1.4410 0.2223
|
||
8 Li :fxxx 0.1668 0.0114 0.0005
|
||
9 Li :fxyy 0.1668 0.0114 0.0005
|
||
10 Li :fxzz 0.2103 -0.1111 0.0581
|
||
11 Li :fxxx -0.4787 0.0111 -0.2286
|
||
12 Li :fxyy -0.4787 0.0111 -0.2286
|
||
13 Li :fxzz -0.5259 -0.0908 0.4967
|
||
14 Li :g500 -0.0319 1.0369 0.3179
|
||
15 Li :g500 -0.0319 1.0369 0.3179
|
||
16 Li :g500 -0.0215 1.0566 0.2701
|
||
17 H :px 0.0729 0.2937 -1.1118
|
||
18 H :px -0.2646 -1.0545 4.1361
|
||
19 H :px 0.0663 0.7909 -3.6133
|
||
20 H :dxz -0.0050 0.0004 -0.0101
|
||
21 H :dxz 0.0231 -0.0303 0.0508
|
||
22 H :fxxx 0.0266 0.1061 -0.4099
|
||
23 H :fxyy 0.0266 0.1061 -0.4099
|
||
24 H :fxzz 0.0286 0.1129 -0.4111
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 -0.0000
|
||
2 Li :py 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000
|
||
3 Li :py -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000
|
||
4 Li :py 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000
|
||
5 Li :dyz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 -0.0000
|
||
6 Li :dyz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000
|
||
7 Li :dyz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000
|
||
8 Li :fxxy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466
|
||
9 Li :fyyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822
|
||
10 Li :fyzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000
|
||
11 Li :fxxy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895
|
||
12 Li :fyyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632
|
||
13 Li :fyzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000
|
||
14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200
|
||
15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067
|
||
16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000
|
||
17 H :py -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000
|
||
18 H :py 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000
|
||
19 H :py 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000
|
||
21 H :dyz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 0.0000
|
||
22 H :fxxy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011
|
||
23 H :fyyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004
|
||
24 H :fyzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 -0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.3328 0.0325 0.0501
|
||
2 Li :py -0.1493 -0.2615 1.8288
|
||
3 Li :py 2.3507 0.0876 -0.0498
|
||
4 Li :py -0.6350 -0.0187 0.0112
|
||
5 Li :dyz -0.0857 2.9949 0.8252
|
||
6 Li :dyz 0.1896 -11.5918 -1.3484
|
||
7 Li :dyz -0.0012 1.4410 0.2223
|
||
8 Li :fxxy 0.1668 0.0114 0.0005
|
||
9 Li :fyyy 0.1668 0.0114 0.0005
|
||
10 Li :fyzz 0.2103 -0.1111 0.0581
|
||
11 Li :fxxy -0.4787 0.0111 -0.2286
|
||
12 Li :fyyy -0.4787 0.0111 -0.2286
|
||
13 Li :fyzz -0.5259 -0.0908 0.4967
|
||
14 Li :g500 -0.0319 1.0369 0.3179
|
||
15 Li :g500 -0.0319 1.0369 0.3179
|
||
16 Li :g500 -0.0215 1.0566 0.2701
|
||
17 H :py 0.0729 0.2937 -1.1118
|
||
18 H :py -0.2646 -1.0545 4.1361
|
||
19 H :py 0.0663 0.7909 -3.6133
|
||
20 H :dyz -0.0050 0.0004 -0.0101
|
||
21 H :dyz 0.0231 -0.0303 0.0508
|
||
22 H :fxxy 0.0266 0.1061 -0.4099
|
||
23 H :fyyy 0.0266 0.1061 -0.4099
|
||
24 H :fyzz 0.0286 0.1129 -0.4111
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8161 -1.6795 -0.8455 3.0864 -0.0475 0.0000 0.2552
|
||
2 Li :dxy 3.6624 7.7662 3.9513 -11.4993 0.2749 -0.0000 -0.8816
|
||
3 Li :dxy -1.8170 -1.6450 -0.7677 1.4384 -0.0345 0.0000 0.0924
|
||
4 Li :fxyz -0.0275 0.1692 -0.3817 -0.1418 -0.2093 0.0000 1.6050
|
||
5 Li :fxyz 0.0825 -0.6063 1.1398 0.0816 0.2101 -0.0000 -1.0098
|
||
6 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 0.2887 0.0653
|
||
7 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 -0.2887 0.0653
|
||
8 Li :g500 -0.2794 -0.5724 -0.3317 1.0837 0.6611 -0.0000 0.2177
|
||
9 H :dxy -0.0004 0.0004 -0.0019 0.0017 0.0229 0.0000 0.0113
|
||
10 H :dxy 0.0015 -0.0050 0.0238 -0.0041 -0.1549 0.0000 -0.0725
|
||
11 H :fxyz -0.0002 0.0042 -0.0075 -0.0025 0.0157 -0.0000 0.0199
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.8190 -0.3271 0.1260
|
||
2 Li :dxy 9.8995 0.4171 0.3198
|
||
3 Li :dxy -0.9553 -0.0290 -0.0248
|
||
4 Li :fxyz -0.0071 -0.6896 0.2671
|
||
5 Li :fxyz -0.0049 0.1650 -0.1628
|
||
6 Li :g500 -1.0931 0.0014 -0.0497
|
||
7 Li :g500 -1.0931 0.0014 -0.0497
|
||
8 Li :g500 -1.1020 -0.4021 0.0041
|
||
9 H :dxy -0.0033 -0.1610 -0.0739
|
||
10 H :dxy 0.0283 1.4473 -0.1064
|
||
11 H :fxyz 0.0031 0.0060 1.0185
|
||
|
||
Total CPU time used in SIRIUS : 1.17 seconds
|
||
Total wall time used in SIRIUS : 0.29 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:32:57 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0261996210760778
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0261964957298666
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0262982806516874
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0263011133076461
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0262983891892556
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0262987216442614
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0262987952202813
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0262987645888977
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0262987686579077
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.026298768658
|
||
Final 2-norm of the CC vector function: 4.87071878D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9665753104
|
||
|
||
Total MP2 energy: -8.0261996211
|
||
|
||
Total CC2 energy: -8.0262987687
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1544140148 4.2018190830
|
||
2 0.2400824446 6.5329756423
|
||
3 0.2569712580 6.9925436329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.871884753900820
|
||
@@ 1 2 -7.786216324050288
|
||
@@ 1 3 -7.769327510636482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.830907 |
|
||
| 1 1 | 3 2 | 47 | | -0.466371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.067223 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093299 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058649 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.063577 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043670 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.040103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8029 %
|
||
|
||
Double Excitation Contribution : 4.1971 %
|
||
|
||
||T1||/||T2|| : 4.7777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.204853 |
|
||
| 1 1 | 2 2 | 46 | | 0.909594 |
|
||
| 1 1 | 6 2 | 50 | | 0.210192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082760 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.055398 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.055447 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072227 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087710 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059696 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.044952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195758
|
||
|
||
Printed all double excitations greater than 0.040973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0824 %
|
||
|
||
Double Excitation Contribution : 3.9176 %
|
||
|
||
||T1||/||T2|| : 4.9524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.473330 |
|
||
| 1 1 | 2 2 | 46 | | -0.229571 |
|
||
| 1 1 | 3 2 | 47 | | 0.785476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.049922 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.044025 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.041434 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.057793 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058595 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062422 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.073888 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.196043
|
||
|
||
Printed all double excitations greater than 0.039586
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1368222943 3.7231240178
|
||
2 0.2241921375 6.1005783916
|
||
3 0.2520408692 6.8583809285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.889476474390120
|
||
@@ 1 2 -7.802106631110932
|
||
@@ 1 3 -7.774257899455406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 0.5111 %
|
||
|
||
||T1||/||T2|| : 13.8417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.791291 |
|
||
| 1 1 | 3 2 | 47 | | -0.510352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017284 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025619 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025061 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021082 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018758 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015675 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.015896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 0.7253 %
|
||
|
||
||T1||/||T2|| : 11.6706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.863694 |
|
||
| 1 1 | 4 2 | 48 | | -0.258873 |
|
||
| 1 1 | 6 2 | 50 | | 0.203599 |
|
||
| 1 1 | 7 2 | 51 | | 0.292325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035149 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.026281 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026601 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032551 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027293 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.021776 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.017101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
|
||
Printed all double excitations greater than 0.017074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.1149 %
|
||
|
||
||T1||/||T2|| : 9.3954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.579894 |
|
||
| 1 1 | 3 2 | 47 | | 0.719599 |
|
||
| 1 1 | 6 2 | 50 | | 0.260192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.055582 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029602 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.034156 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021304 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025119 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.025892 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025716 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021167
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1909667698 5.1964701454
|
||
2 0.2695105068 7.3337539493
|
||
3 0.3165767401 8.6144913055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.835331998821584
|
||
@@ 2 2 -7.756788261852374
|
||
@@ 2 3 -7.709722028607140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5860 %
|
||
|
||
Double Excitation Contribution : 4.4140 %
|
||
|
||
||T1||/||T2|| : 4.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.754796 |
|
||
| 2 1 | 2 2 | 26 | | -0.566155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066760 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057712 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063548 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062126 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046082 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049705 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.044144 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.195536
|
||
|
||
Printed all double excitations greater than 0.042019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6104 %
|
||
|
||
Double Excitation Contribution : 4.3896 %
|
||
|
||
||T1||/||T2|| : 4.6670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.609410 |
|
||
| 2 1 | 2 2 | 26 | | 0.713562 |
|
||
| 2 1 | 4 2 | 28 | | 0.258697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057278 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.049317 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.043428 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.053478 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061396 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.043509 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.056188 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.056582 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054118 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057408 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195561
|
||
|
||
Printed all double excitations greater than 0.041903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9581 %
|
||
|
||
Double Excitation Contribution : 4.0419 %
|
||
|
||
||T1||/||T2|| : 4.8725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.948599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061598 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.052411 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.057055 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.069704 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087838 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059243 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1713221456 4.6619127274
|
||
2 0.2622744994 7.1368521715
|
||
3 0.3053886892 8.3100489541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.854976623066734
|
||
@@ 2 2 -7.764024269262563
|
||
@@ 2 3 -7.720910079497720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 0.5453 %
|
||
|
||
||T1||/||T2|| : 13.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658802 |
|
||
| 2 1 | 2 2 | 26 | | -0.615810 |
|
||
| 2 1 | 3 2 | 27 | | -0.317473 |
|
||
| 2 1 | 4 2 | 28 | | -0.240561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.020435 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.018943 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020706 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023973 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017820 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.0370 %
|
||
|
||
||T1||/||T2|| : 9.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.737760 |
|
||
| 2 1 | 2 2 | 26 | | 0.559579 |
|
||
| 2 1 | 3 2 | 27 | | 0.212281 |
|
||
| 2 1 | 4 2 | 28 | | 0.264985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033198 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.022675 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.031212 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.032520 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037336 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027063 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.020473 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021277 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 0.8292 %
|
||
|
||
||T1||/||T2|| : 10.9055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.405598 |
|
||
| 2 1 | 3 2 | 27 | | 0.882263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018996 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020838 |
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031468 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.028050 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027909 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029457 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1909667698 5.1964701454
|
||
2 0.2695105068 7.3337539493
|
||
3 0.3165767401 8.6144913055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.835331998821581
|
||
@@ 3 2 -7.756788261852376
|
||
@@ 3 3 -7.709722028607126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5860 %
|
||
|
||
Double Excitation Contribution : 4.4140 %
|
||
|
||
||T1||/||T2|| : 4.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.754796 |
|
||
| 3 1 | 2 2 | 26 | | -0.566155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066760 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057712 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063548 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062126 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046082 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049705 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.044144 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.195536
|
||
|
||
Printed all double excitations greater than 0.042019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6104 %
|
||
|
||
Double Excitation Contribution : 4.3896 %
|
||
|
||
||T1||/||T2|| : 4.6670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.609410 |
|
||
| 3 1 | 2 2 | 26 | | 0.713562 |
|
||
| 3 1 | 4 2 | 28 | | 0.258697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057278 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.049317 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.043428 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.053478 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061396 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.043509 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.056188 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.056582 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054118 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057408 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195561
|
||
|
||
Printed all double excitations greater than 0.041903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9581 %
|
||
|
||
Double Excitation Contribution : 4.0419 %
|
||
|
||
||T1||/||T2|| : 4.8725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.948599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061598 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.052411 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.057055 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.069704 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087838 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059243 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1713221456 4.6619127274
|
||
2 0.2622744994 7.1368521715
|
||
3 0.3053886892 8.3100489541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.854976623066732
|
||
@@ 3 2 -7.764024269262564
|
||
@@ 3 3 -7.720910079497713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 0.5453 %
|
||
|
||
||T1||/||T2|| : 13.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658802 |
|
||
| 3 1 | 2 2 | 26 | | -0.615810 |
|
||
| 3 1 | 3 2 | 27 | | -0.317473 |
|
||
| 3 1 | 4 2 | 28 | | -0.240561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.020435 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.018943 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020706 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023973 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017820 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 1.0370 %
|
||
|
||
||T1||/||T2|| : 9.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.737760 |
|
||
| 3 1 | 2 2 | 26 | | 0.559579 |
|
||
| 3 1 | 3 2 | 27 | | 0.212281 |
|
||
| 3 1 | 4 2 | 28 | | 0.264985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033198 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.022675 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.031212 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.032520 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037336 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027063 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.020473 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021277 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 0.8292 %
|
||
|
||
||T1||/||T2|| : 10.9055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.405598 |
|
||
| 3 1 | 3 2 | 27 | | 0.882263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018996 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020838 |
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031468 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.028050 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027909 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029457 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3140517808 8.5457836698
|
||
2 0.5744126327 15.6305628436
|
||
3 0.5967292123 16.2378278654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.712246987835405
|
||
@@ 4 2 -7.451886135950764
|
||
@@ 4 3 -7.429569556352503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6326 %
|
||
|
||
Double Excitation Contribution : 4.3674 %
|
||
|
||
||T1||/||T2|| : 4.6794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.967393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.078491 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.050128 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.069210 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.079909 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077819 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.059244 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043381 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.046059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195584
|
||
|
||
Printed all double excitations greater than 0.041797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1358 %
|
||
|
||
Double Excitation Contribution : 4.8642 %
|
||
|
||
||T1||/||T2|| : 4.4225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.797765 |
|
||
| 4 1 | 3 2 | 14 | | 0.536983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045187 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.060202 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.056194 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058309 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057427 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.044276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195075
|
||
|
||
Printed all double excitations greater than 0.044110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6944 %
|
||
|
||
Double Excitation Contribution : 4.3056 %
|
||
|
||
||T1||/||T2|| : 4.7144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.552757 |
|
||
| 4 1 | 3 2 | 14 | | 0.803156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.043403 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.047673 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.043015 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042597 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047297 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.043753 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052867 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059727 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.043596 |
|
||
| 4 1 1 1 | 2 11 2 2 | 13 55 | 3505 | -0.041518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.195647
|
||
|
||
Printed all double excitations greater than 0.041500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3149006545 8.5688826978
|
||
2 0.5742017917 15.6248255681
|
||
3 0.5955212696 16.2049580728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.711398114149446
|
||
@@ 4 2 -7.452096976952818
|
||
@@ 4 3 -7.430777499039865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 0.8784 %
|
||
|
||
||T1||/||T2|| : 10.5969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.983830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034991 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.023358 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.031857 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.034501 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038682 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028469 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022096 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 0.7820 %
|
||
|
||
||T1||/||T2|| : 11.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.742362 |
|
||
| 4 1 | 3 2 | 14 | | 0.641670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025293 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.022805 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025261 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025281 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018794 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.017753 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.017741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 0.7964 %
|
||
|
||
||T1||/||T2|| : 11.1258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.651077 |
|
||
| 4 1 | 3 2 | 14 | | 0.749591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024289 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.022022 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023935 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024502 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018038 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022401 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020687 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021390 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023735 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017904
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0262987686579077
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0347691411854871
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0379523760466771
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0379435717963457
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0379127351140038
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0379377561812806
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0379452201563311
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0379439283921581
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0379442219668462
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0379442253688271
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.037944225369
|
||
Final 2-norm of the CC vector function: 8.88230742D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9665753104
|
||
|
||
Total RSTAR energy: -8.0262987687
|
||
|
||
Total CCSD energy: -8.0379442254
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1459882086 3.9725412356
|
||
2 0.2333765716 6.3504995547
|
||
3 0.2515819287 6.8458925222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.891956016720699
|
||
@@ 1 2 -7.804567653795884
|
||
@@ 1 3 -7.786362296668123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7018 %
|
||
|
||
Double Excitation Contribution : 8.2982 %
|
||
|
||
||T1||/||T2|| : 3.3243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.805349 |
|
||
| 1 1 | 3 2 | 47 | | -0.463504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.078213 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.120911 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083238 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099460 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063187 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070440 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062201 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.058670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.191522
|
||
|
||
Printed all double excitations greater than 0.057613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7809 %
|
||
|
||
Double Excitation Contribution : 8.2191 %
|
||
|
||
||T1||/||T2|| : 3.3417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.895169 |
|
||
| 1 1 | 6 2 | 50 | | 0.207869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097514 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079602 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.094862 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123129 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086565 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061512 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.079597 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.191605
|
||
|
||
Printed all double excitations greater than 0.057338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6956 %
|
||
|
||
Double Excitation Contribution : 7.3044 %
|
||
|
||
||T1||/||T2|| : 3.5624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.489481 |
|
||
| 1 1 | 3 2 | 47 | | 0.763008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063404 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.072246 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077994 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.106248 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063905 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.064272 |
|
||
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9276
|
||
|
||
Printed all single excitations greater than 0.192557
|
||
|
||
Printed all double excitations greater than 0.054053
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1332701614 3.6264655649
|
||
2 0.2199305108 5.9846136284
|
||
3 0.2473772668 6.7314778530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.904674063995331
|
||
@@ 1 2 -7.818013714587138
|
||
@@ 1 3 -7.790566958521581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0107 % / 1.1978 %
|
||
|
||
||T1||/||T2|| : 9.0412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.795126 |
|
||
| 1 1 | 3 2 | 47 | | -0.508747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022918 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033990 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038404 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031659 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028535 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027797 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023512 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.5846 %
|
||
|
||
||T1||/||T2|| : 7.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.871898 |
|
||
| 1 1 | 4 2 | 48 | | -0.253455 |
|
||
| 1 1 | 6 2 | 50 | | 0.205992 |
|
||
| 1 1 | 7 2 | 51 | | 0.284002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043926 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039209 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034752 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047118 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037555 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029616 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037202 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028009 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.0006 %
|
||
|
||
||T1||/||T2|| : 6.9883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.576067 |
|
||
| 1 1 | 3 2 | 47 | | 0.722689 |
|
||
| 1 1 | 6 2 | 50 | | 0.256825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.063182 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033558 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046305 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028494 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028593 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032027 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035617 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
|
||
Printed all double excitations greater than 0.028331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1827948649 4.9741013014
|
||
2 0.2636004775 7.1729338712
|
||
3 0.3086016242 8.3974773629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855149360430949
|
||
@@ 2 2 -7.774343747868651
|
||
@@ 2 3 -7.729342601204788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2753 %
|
||
|
||
Double Excitation Contribution : 8.7247 %
|
||
|
||
||T1||/||T2|| : 3.2345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.725605 |
|
||
| 2 1 | 2 2 | 26 | | -0.562705 |
|
||
| 2 1 | 3 2 | 27 | | -0.201986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.075257 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072898 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076135 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090160 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063750 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059397 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061351 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062651 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059851 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062584 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.191076
|
||
|
||
Printed all double excitations greater than 0.059075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9608 %
|
||
|
||
Double Excitation Contribution : 8.0392 %
|
||
|
||
||T1||/||T2|| : 3.3822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.615021 |
|
||
| 2 1 | 2 2 | 26 | | 0.682993 |
|
||
| 2 1 | 4 2 | 28 | | 0.256957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059353 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060990 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081850 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060567 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057200 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.068064 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069750 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069184 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081045 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057034 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.191792
|
||
|
||
Printed all double excitations greater than 0.056707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7219 %
|
||
|
||
Double Excitation Contribution : 8.2781 %
|
||
|
||
||T1||/||T2|| : 3.3287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.922730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084935 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063194 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085151 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093838 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125998 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086931 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065030 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086369 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063890 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.059835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191543
|
||
|
||
Printed all double excitations greater than 0.057543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1658481576 4.5129579367
|
||
2 0.2573490351 7.0028234692
|
||
3 0.2986216592 8.1259087013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.872096067777788
|
||
@@ 2 2 -7.780595190304538
|
||
@@ 2 3 -7.739322566189584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 1.5224 %
|
||
|
||
||T1||/||T2|| : 8.0213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.659686 |
|
||
| 2 1 | 2 2 | 26 | | -0.614737 |
|
||
| 2 1 | 3 2 | 27 | | -0.308759 |
|
||
| 2 1 | 4 2 | 28 | | -0.236801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029394 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028952 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030157 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037711 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027120 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025584 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024958 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025619 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.9627 %
|
||
|
||
||T1||/||T2|| : 7.0575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.728593 |
|
||
| 2 1 | 2 2 | 26 | | 0.566545 |
|
||
| 2 1 | 3 2 | 27 | | 0.198158 |
|
||
| 2 1 | 4 2 | 28 | | 0.270864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036285 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036743 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037587 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049114 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035967 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028271 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034348 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198022
|
||
|
||
|
||
Printed all double excitations greater than 0.028058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9079 %
|
||
|
||
||T1||/||T2|| : 7.1605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.379344 |
|
||
| 2 1 | 3 2 | 27 | | 0.887292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043503 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041808 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039921 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049192 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038022 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031115 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198078
|
||
|
||
|
||
Printed all double excitations greater than 0.027662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1827948649 4.9741013014
|
||
2 0.2636004775 7.1729338712
|
||
3 0.3086016242 8.3974773629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855149360430947
|
||
@@ 3 2 -7.774343747868658
|
||
@@ 3 3 -7.729342601204797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2753 %
|
||
|
||
Double Excitation Contribution : 8.7247 %
|
||
|
||
||T1||/||T2|| : 3.2345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.725605 |
|
||
| 3 1 | 2 2 | 26 | | -0.562705 |
|
||
| 3 1 | 3 2 | 27 | | -0.201986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.075257 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072898 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076135 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090160 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063750 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059397 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061351 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062651 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059851 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062584 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.191076
|
||
|
||
Printed all double excitations greater than 0.059075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9608 %
|
||
|
||
Double Excitation Contribution : 8.0392 %
|
||
|
||
||T1||/||T2|| : 3.3822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.615021 |
|
||
| 3 1 | 2 2 | 26 | | 0.682993 |
|
||
| 3 1 | 4 2 | 28 | | 0.256957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059353 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060990 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081850 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060567 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057200 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.068064 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069750 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069184 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081045 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057034 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.191792
|
||
|
||
Printed all double excitations greater than 0.056707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7219 %
|
||
|
||
Double Excitation Contribution : 8.2781 %
|
||
|
||
||T1||/||T2|| : 3.3287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.922730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084935 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063194 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085151 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093838 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125998 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086931 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065030 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086369 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063890 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.059835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191543
|
||
|
||
Printed all double excitations greater than 0.057543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1658481576 4.5129579367
|
||
2 0.2573490351 7.0028234692
|
||
3 0.2986216592 8.1259087013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.872096067777790
|
||
@@ 3 2 -7.780595190304543
|
||
@@ 3 3 -7.739322566189593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 1.5224 %
|
||
|
||
||T1||/||T2|| : 8.0213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.659686 |
|
||
| 3 1 | 2 2 | 26 | | -0.614737 |
|
||
| 3 1 | 3 2 | 27 | | -0.308759 |
|
||
| 3 1 | 4 2 | 28 | | -0.236801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029394 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028952 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030157 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037711 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027120 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025584 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024958 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025619 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.9627 %
|
||
|
||
||T1||/||T2|| : 7.0575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.728593 |
|
||
| 3 1 | 2 2 | 26 | | 0.566545 |
|
||
| 3 1 | 3 2 | 27 | | 0.198158 |
|
||
| 3 1 | 4 2 | 28 | | 0.270864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036285 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036743 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037587 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049114 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035967 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028271 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034348 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198022
|
||
|
||
|
||
Printed all double excitations greater than 0.028058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9079 %
|
||
|
||
||T1||/||T2|| : 7.1605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.379344 |
|
||
| 3 1 | 3 2 | 27 | | 0.887292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043503 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041808 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039921 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049192 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038022 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031115 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198078
|
||
|
||
|
||
Printed all double excitations greater than 0.027662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3072262658 8.3600519587
|
||
2 0.5561733711 15.1342472875
|
||
3 0.5837232128 15.8839166151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.730717959545255
|
||
@@ 4 2 -7.481770854301805
|
||
@@ 4 3 -7.454221012594262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7360 %
|
||
|
||
Double Excitation Contribution : 8.2640 %
|
||
|
||
||T1||/||T2|| : 3.3318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.946852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093119 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058355 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.091008 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095780 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116950 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083915 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073417 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080362 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061214 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.064928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.191558
|
||
|
||
Printed all double excitations greater than 0.057494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.5676 %
|
||
|
||
Double Excitation Contribution : 29.4324 %
|
||
|
||
||T1||/||T2|| : 1.5484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.534953 |
|
||
| 4 1 | 3 2 | 14 | | 0.625529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.130047 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.130047 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.171942 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.141121 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.141121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8836
|
||
|
||
Printed all single excitations greater than 0.168009
|
||
|
||
Printed all double excitations greater than 0.108503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6341 %
|
||
|
||
Double Excitation Contribution : 16.3659 %
|
||
|
||
||T1||/||T2|| : 2.2606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.786973 |
|
||
| 4 1 | 3 2 | 14 | | 0.461578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.084420 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.084421 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.081901 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.088060 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.088060 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.086322 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.084831 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.082613 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.085558 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.096504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.182903
|
||
|
||
Printed all double excitations greater than 0.080910
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3070239179 8.3545457909
|
||
2 0.5661475939 15.4056596970
|
||
3 0.5869718245 15.9723158369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.730920307495893
|
||
@@ 4 2 -7.471796631475672
|
||
@@ 4 3 -7.450972400869340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0458 %
|
||
|
||
||T1||/||T2|| : 6.9114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047290 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029654 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046411 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048234 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059967 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042930 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037883 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041135 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031505 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.9638 %
|
||
|
||
||T1||/||T2|| : 7.0548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.750083 |
|
||
| 4 1 | 3 2 | 14 | | 0.622648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036059 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035126 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036835 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042709 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029895 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030309 |
|
||
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028435 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028631 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028483 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0057 % / 2.0419 %
|
||
|
||
||T1||/||T2|| : 6.9165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.630923 |
|
||
| 4 1 | 3 2 | 14 | | 0.758223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030914 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030229 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032085 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037664 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035073 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034235 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034672 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044023 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031755 |
|
||
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.197942
|
||
|
||
|
||
Printed all double excitations greater than 0.028619
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0379442253688271
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0380733239593809
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0380946120523387
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0381020387107096
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0381035593043109
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0381035912859247
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0381034947049308
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0381034967589216
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.038103496759
|
||
Final 2-norm of the CC vector function: 1.56144419D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9665753104
|
||
|
||
Total RSTAR energy: -8.0379442254
|
||
|
||
Total CC3 energy: -8.0381034968
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1456782105 3.9641057579
|
||
2 0.2332830374 6.3479543598
|
||
3 0.2514670323 6.8427660328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.892425286225070
|
||
@@ 1 2 -7.804820459380866
|
||
@@ 1 3 -7.786636464430085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4946 %
|
||
|
||
Double Excitation Contribution : 8.5054 %
|
||
|
||
||T1||/||T2|| : 3.2798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.803955 |
|
||
| 1 1 | 3 2 | 47 | | -0.463556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6689 %
|
||
|
||
Double Excitation Contribution : 8.3311 %
|
||
|
||
||T1||/||T2|| : 3.3171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.894561 |
|
||
| 1 1 | 6 2 | 50 | | 0.207891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5749 %
|
||
|
||
Double Excitation Contribution : 7.4251 %
|
||
|
||
||T1||/||T2|| : 3.5310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.490457 |
|
||
| 1 1 | 3 2 | 47 | | 0.761660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063926 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.073259 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.078664 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.107346 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064041 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.065038 |
|
||
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
Printed all single excitations greater than 0.192432
|
||
|
||
Printed all double excitations greater than 0.054498
|
||
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= 0.251467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145678 3.964106
|
||
2 0.233283 6.347954
|
||
3 0.251467 6.842766
|
||
|
||
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 -7.786636461711433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4946 %
|
||
|
||
Double Excitation Contribution : 8.5054 %
|
||
|
||
||T1||/||T2|| : 3.2798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.803955 |
|
||
| 1 1 | 3 2 | 47 | | -0.463556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6689 %
|
||
|
||
Double Excitation Contribution : 8.3311 %
|
||
|
||
||T1||/||T2|| : 3.3171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.894561 |
|
||
| 1 1 | 6 2 | 50 | | 0.207891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5749 %
|
||
|
||
Double Excitation Contribution : 7.4251 %
|
||
|
||
||T1||/||T2|| : 3.5310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.490456 |
|
||
| 1 1 | 3 2 | 47 | | 0.761660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063926 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.073259 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.078664 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.107346 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064041 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.065038 |
|
||
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
Printed all single excitations greater than 0.192432
|
||
|
||
Printed all double excitations greater than 0.054498
|
||
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= 0.233283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145679 3.964136
|
||
2 0.233284 6.347967
|
||
|
||
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 -7.804819989581595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4946 %
|
||
|
||
Double Excitation Contribution : 8.5054 %
|
||
|
||
||T1||/||T2|| : 3.2798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.803955 |
|
||
| 1 1 | 3 2 | 47 | | -0.463556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6689 %
|
||
|
||
Double Excitation Contribution : 8.3311 %
|
||
|
||
||T1||/||T2|| : 3.3171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.894561 |
|
||
| 1 1 | 6 2 | 50 | | 0.207891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057727
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145685 3.964277
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.892418975634251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4946 %
|
||
|
||
Double Excitation Contribution : 8.5054 %
|
||
|
||
||T1||/||T2|| : 3.2798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.803955 |
|
||
| 1 1 | 3 2 | 47 | | -0.463556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058328
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1332557234 3.6260726887
|
||
2 0.2199036752 5.9838833942
|
||
3 0.2473104177 6.7296587963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.904847773320124
|
||
@@ 1 2 -7.818199821589253
|
||
@@ 1 3 -7.790793079016469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.795038 |
|
||
| 1 1 | 3 2 | 47 | | -0.508762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 1.6119 %
|
||
|
||
||T1||/||T2|| : 7.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.871945 |
|
||
| 1 1 | 4 2 | 48 | | -0.253458 |
|
||
| 1 1 | 6 2 | 50 | | 0.206086 |
|
||
| 1 1 | 7 2 | 51 | | 0.283871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 2.0352 %
|
||
|
||
||T1||/||T2|| : 6.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.576126 |
|
||
| 1 1 | 3 2 | 47 | | 0.722592 |
|
||
| 1 1 | 6 2 | 50 | | 0.256605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064056 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033750 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046750 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028798 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032361 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035894 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
|
||
Printed all double excitations greater than 0.028576
|
||
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= 0.247310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133256 3.626073
|
||
2 0.219904 5.983883
|
||
3 0.247310 6.729659
|
||
|
||
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 -7.790793080767851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.795038 |
|
||
| 1 1 | 3 2 | 47 | | -0.508762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 1.6119 %
|
||
|
||
||T1||/||T2|| : 7.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.871945 |
|
||
| 1 1 | 4 2 | 48 | | -0.253458 |
|
||
| 1 1 | 6 2 | 50 | | 0.206086 |
|
||
| 1 1 | 7 2 | 51 | | 0.283871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 2.0352 %
|
||
|
||
||T1||/||T2|| : 6.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.576126 |
|
||
| 1 1 | 3 2 | 47 | | 0.722592 |
|
||
| 1 1 | 6 2 | 50 | | 0.256605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064056 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033750 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046750 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028798 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032361 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035894 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
|
||
Printed all double excitations greater than 0.028576
|
||
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= 0.219904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133255 3.626051
|
||
2 0.219903 5.983870
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.818200323686000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.795038 |
|
||
| 1 1 | 3 2 | 47 | | -0.508762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 1.6119 %
|
||
|
||
||T1||/||T2|| : 7.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.871945 |
|
||
| 1 1 | 4 2 | 48 | | -0.253458 |
|
||
| 1 1 | 6 2 | 50 | | 0.206086 |
|
||
| 1 1 | 7 2 | 51 | | 0.283872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 |
|
||
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025423
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133252 3.625984
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.904851035172149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.795038 |
|
||
| 1 1 | 3 2 | 47 | | -0.508762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
|
||
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
|
||
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1826088095 4.9690384758
|
||
2 0.2634845901 7.1697804144
|
||
3 0.3085175285 8.3951890024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855494687246780
|
||
@@ 2 2 -7.774618906668257
|
||
@@ 2 3 -7.729585968301881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.724377 |
|
||
| 2 1 | 2 2 | 26 | | -0.562746 |
|
||
| 2 1 | 3 2 | 27 | | -0.201982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8262 %
|
||
|
||
Double Excitation Contribution : 8.1738 %
|
||
|
||
||T1||/||T2|| : 3.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.615444 |
|
||
| 2 1 | 2 2 | 26 | | 0.681646 |
|
||
| 2 1 | 4 2 | 28 | | 0.256979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.191652
|
||
|
||
Printed all double excitations greater than 0.057180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6047 %
|
||
|
||
Double Excitation Contribution : 8.3953 %
|
||
|
||
||T1||/||T2|| : 3.3032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.922117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191421
|
||
|
||
Printed all double excitations greater than 0.057949
|
||
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= 0.308518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182609 4.969039
|
||
2 0.263485 7.169780
|
||
3 0.308518 8.395189
|
||
|
||
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 -7.729585965927666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.724377 |
|
||
| 2 1 | 2 2 | 26 | | -0.562746 |
|
||
| 2 1 | 3 2 | 27 | | -0.201982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8262 %
|
||
|
||
Double Excitation Contribution : 8.1738 %
|
||
|
||
||T1||/||T2|| : 3.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.615444 |
|
||
| 2 1 | 2 2 | 26 | | 0.681646 |
|
||
| 2 1 | 4 2 | 28 | | 0.256979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.191652
|
||
|
||
Printed all double excitations greater than 0.057180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6047 %
|
||
|
||
Double Excitation Contribution : 8.3953 %
|
||
|
||
||T1||/||T2|| : 3.3032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.922117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191421
|
||
|
||
Printed all double excitations greater than 0.057949
|
||
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= 0.263485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182611 4.969098
|
||
2 0.263486 7.169823
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.774617327954344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.724383 |
|
||
| 2 1 | 2 2 | 26 | | -0.562740 |
|
||
| 2 1 | 3 2 | 27 | | -0.201981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8262 %
|
||
|
||
Double Excitation Contribution : 8.1738 %
|
||
|
||
||T1||/||T2|| : 3.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.615437 |
|
||
| 2 1 | 2 2 | 26 | | 0.681651 |
|
||
| 2 1 | 4 2 | 28 | | 0.256981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060088 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061413 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082535 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060835 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069075 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070733 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
|
||
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.191652
|
||
|
||
Printed all double excitations greater than 0.057180
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182615 4.969203
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.855488642623750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.724383 |
|
||
| 2 1 | 2 2 | 26 | | -0.562740 |
|
||
| 2 1 | 3 2 | 27 | | -0.201981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1657864751 4.5112794710
|
||
2 0.2572818331 7.0009948099
|
||
3 0.2985616121 8.1242747366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.872317021649602
|
||
@@ 2 2 -7.780821663687654
|
||
@@ 2 3 -7.739541884682028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.659463 |
|
||
| 2 1 | 2 2 | 26 | | -0.614768 |
|
||
| 2 1 | 3 2 | 27 | | -0.308557 |
|
||
| 2 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
|
||
|
||
||T1||/||T2|| : 6.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.728575 |
|
||
| 2 1 | 2 2 | 26 | | 0.566447 |
|
||
| 2 1 | 4 2 | 28 | | 0.270933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
|
||
|
||
||T1||/||T2|| : 7.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.378540 |
|
||
| 2 1 | 3 2 | 27 | | 0.887443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027906
|
||
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= 0.298562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165786 4.511279
|
||
2 0.257282 7.000995
|
||
3 0.298562 8.124275
|
||
|
||
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 -7.739541886093003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.659463 |
|
||
| 2 1 | 2 2 | 26 | | -0.614768 |
|
||
| 2 1 | 3 2 | 27 | | -0.308557 |
|
||
| 2 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
|
||
|
||
||T1||/||T2|| : 6.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.728575 |
|
||
| 2 1 | 2 2 | 26 | | 0.566447 |
|
||
| 2 1 | 4 2 | 28 | | 0.270933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
|
||
|
||
||T1||/||T2|| : 7.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.378540 |
|
||
| 2 1 | 3 2 | 27 | | 0.887443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
|
||
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027906
|
||
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= 0.257282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165786 4.511262
|
||
2 0.257281 7.000971
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.780822529747651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.659465 |
|
||
| 2 1 | 2 2 | 26 | | -0.614767 |
|
||
| 2 1 | 3 2 | 27 | | -0.308556 |
|
||
| 2 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
|
||
|
||
||T1||/||T2|| : 6.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.728572 |
|
||
| 2 1 | 2 2 | 26 | | 0.566449 |
|
||
| 2 1 | 4 2 | 28 | | 0.270934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028532 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028294
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.165786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165784 4.511224
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.872319066029783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.659465 |
|
||
| 2 1 | 2 2 | 26 | | -0.614767 |
|
||
| 2 1 | 3 2 | 27 | | -0.308556 |
|
||
| 2 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1826088095 4.9690384758
|
||
2 0.2634845901 7.1697804144
|
||
3 0.3085175285 8.3951890024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855494687246781
|
||
@@ 3 2 -7.774618906668256
|
||
@@ 3 3 -7.729585968301887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.724377 |
|
||
| 3 1 | 2 2 | 26 | | -0.562746 |
|
||
| 3 1 | 3 2 | 27 | | -0.201982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8262 %
|
||
|
||
Double Excitation Contribution : 8.1738 %
|
||
|
||
||T1||/||T2|| : 3.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.615444 |
|
||
| 3 1 | 2 2 | 26 | | 0.681646 |
|
||
| 3 1 | 4 2 | 28 | | 0.256979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.191652
|
||
|
||
Printed all double excitations greater than 0.057180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6047 %
|
||
|
||
Double Excitation Contribution : 8.3953 %
|
||
|
||
||T1||/||T2|| : 3.3032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.922117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191421
|
||
|
||
Printed all double excitations greater than 0.057949
|
||
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= 0.308518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182609 4.969039
|
||
2 0.263485 7.169780
|
||
3 0.308518 8.395189
|
||
|
||
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 -7.729585965927673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.724377 |
|
||
| 3 1 | 2 2 | 26 | | -0.562746 |
|
||
| 3 1 | 3 2 | 27 | | -0.201982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8262 %
|
||
|
||
Double Excitation Contribution : 8.1738 %
|
||
|
||
||T1||/||T2|| : 3.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.615444 |
|
||
| 3 1 | 2 2 | 26 | | 0.681646 |
|
||
| 3 1 | 4 2 | 28 | | 0.256979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.191652
|
||
|
||
Printed all double excitations greater than 0.057180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6047 %
|
||
|
||
Double Excitation Contribution : 8.3953 %
|
||
|
||
||T1||/||T2|| : 3.3032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.922117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191421
|
||
|
||
Printed all double excitations greater than 0.057949
|
||
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= 0.263485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182611 4.969098
|
||
2 0.263486 7.169823
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.774617327954342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.724383 |
|
||
| 3 1 | 2 2 | 26 | | -0.562740 |
|
||
| 3 1 | 3 2 | 27 | | -0.201981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8262 %
|
||
|
||
Double Excitation Contribution : 8.1738 %
|
||
|
||
||T1||/||T2|| : 3.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.615437 |
|
||
| 3 1 | 2 2 | 26 | | 0.681651 |
|
||
| 3 1 | 4 2 | 28 | | 0.256981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060088 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061413 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082535 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060835 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069075 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070733 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
|
||
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.191652
|
||
|
||
Printed all double excitations greater than 0.057180
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182615 4.969203
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.855488642623750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1179 %
|
||
|
||
Double Excitation Contribution : 8.8821 %
|
||
|
||
||T1||/||T2|| : 3.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.724383 |
|
||
| 3 1 | 2 2 | 26 | | -0.562740 |
|
||
| 3 1 | 3 2 | 27 | | -0.201981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190911
|
||
|
||
Printed all double excitations greater than 0.059606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1657864751 4.5112794710
|
||
2 0.2572818331 7.0009948099
|
||
3 0.2985616121 8.1242747366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.872317021649601
|
||
@@ 3 2 -7.780821663687653
|
||
@@ 3 3 -7.739541884682037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.659463 |
|
||
| 3 1 | 2 2 | 26 | | -0.614768 |
|
||
| 3 1 | 3 2 | 27 | | -0.308557 |
|
||
| 3 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
|
||
|
||
||T1||/||T2|| : 6.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.728575 |
|
||
| 3 1 | 2 2 | 26 | | 0.566447 |
|
||
| 3 1 | 4 2 | 28 | | 0.270933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
|
||
|
||
||T1||/||T2|| : 7.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.378540 |
|
||
| 3 1 | 3 2 | 27 | | 0.887443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027906
|
||
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= 0.298562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165786 4.511279
|
||
2 0.257282 7.000995
|
||
3 0.298562 8.124275
|
||
|
||
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 -7.739541886093008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.659463 |
|
||
| 3 1 | 2 2 | 26 | | -0.614768 |
|
||
| 3 1 | 3 2 | 27 | | -0.308557 |
|
||
| 3 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
|
||
|
||
||T1||/||T2|| : 6.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.728575 |
|
||
| 3 1 | 2 2 | 26 | | 0.566447 |
|
||
| 3 1 | 4 2 | 28 | | 0.270933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
|
||
|
||
||T1||/||T2|| : 7.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.378540 |
|
||
| 3 1 | 3 2 | 27 | | 0.887443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
|
||
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027906
|
||
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= 0.257282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165786 4.511262
|
||
2 0.257281 7.000971
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.780822529747650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.659465 |
|
||
| 3 1 | 2 2 | 26 | | -0.614767 |
|
||
| 3 1 | 3 2 | 27 | | -0.308556 |
|
||
| 3 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
|
||
|
||
||T1||/||T2|| : 6.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.728572 |
|
||
| 3 1 | 2 2 | 26 | | 0.566449 |
|
||
| 3 1 | 4 2 | 28 | | 0.270934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028532 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028294
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.165786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165784 4.511224
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.872319066029783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.659465 |
|
||
| 3 1 | 2 2 | 26 | | -0.614767 |
|
||
| 3 1 | 3 2 | 27 | | -0.308556 |
|
||
| 3 1 | 4 2 | 28 | | -0.236976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3071366481 8.3576133370
|
||
2 0.5544950551 15.0885779856
|
||
3 0.5830629915 15.8659510800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.730966848636700
|
||
@@ 4 2 -7.483608441703245
|
||
@@ 4 3 -7.455040505269397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6061 %
|
||
|
||
Double Excitation Contribution : 8.3939 %
|
||
|
||
||T1||/||T2|| : 3.3035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.946154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.191422
|
||
|
||
Printed all double excitations greater than 0.057944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.1028 %
|
||
|
||
Double Excitation Contribution : 33.8972 %
|
||
|
||
||T1||/||T2|| : 1.3965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.507350 |
|
||
| 4 1 | 3 2 | 14 | | 0.613468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146039 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146039 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189646 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8714
|
||
|
||
Printed all single excitations greater than 0.162607
|
||
|
||
Printed all double excitations greater than 0.116443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7253 %
|
||
|
||
Double Excitation Contribution : 18.2747 %
|
||
|
||
||T1||/||T2|| : 2.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.803677 |
|
||
| 4 1 | 3 2 | 14 | | 0.409077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.096966 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.086449 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.096966 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092812 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094728 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.086449 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094728 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.087862 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.088925 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.086449 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088869 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.099831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.180804
|
||
|
||
Printed all double excitations greater than 0.085498
|
||
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= 0.583063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307137 8.357614
|
||
2 0.554495 15.088585
|
||
3 0.583063 15.865954
|
||
|
||
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 -7.455040396465495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6061 %
|
||
|
||
Double Excitation Contribution : 8.3939 %
|
||
|
||
||T1||/||T2|| : 3.3035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.946154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.191422
|
||
|
||
Printed all double excitations greater than 0.057944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.1030 %
|
||
|
||
Double Excitation Contribution : 33.8970 %
|
||
|
||
||T1||/||T2|| : 1.3965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.507354 |
|
||
| 4 1 | 3 2 | 14 | | 0.613466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146038 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146038 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189645 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8714
|
||
|
||
Printed all single excitations greater than 0.162607
|
||
|
||
Printed all double excitations greater than 0.116442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7252 %
|
||
|
||
Double Excitation Contribution : 18.2748 %
|
||
|
||
||T1||/||T2|| : 2.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.803675 |
|
||
| 4 1 | 3 2 | 14 | | 0.409080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.096967 |
|
||
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.086450 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.096967 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092813 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094728 |
|
||
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.086450 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094728 |
|
||
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.087862 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.088924 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.086449 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088869 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.099831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.180804
|
||
|
||
Printed all double excitations greater than 0.085498
|
||
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= 0.554495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307138 8.357639
|
||
2 0.554506 15.088887
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.483597100750038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6061 %
|
||
|
||
Double Excitation Contribution : 8.3939 %
|
||
|
||
||T1||/||T2|| : 3.3035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.946155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.191422
|
||
|
||
Printed all double excitations greater than 0.057944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.1030 %
|
||
|
||
Double Excitation Contribution : 33.8970 %
|
||
|
||
||T1||/||T2|| : 1.3965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.507355 |
|
||
| 4 1 | 3 2 | 14 | | 0.613466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146038 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146038 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189645 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8714
|
||
|
||
Printed all single excitations greater than 0.162607
|
||
|
||
Printed all double excitations greater than 0.116442
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307146 8.357862
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.730957709487456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6123 %
|
||
|
||
Double Excitation Contribution : 8.3877 %
|
||
|
||
||T1||/||T2|| : 3.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.946187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094271 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058696 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092133 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096382 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117859 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084144 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074062 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080777 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061228 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.191429
|
||
|
||
Printed all double excitations greater than 0.057923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3069683633 8.3530340736
|
||
2 0.5660774606 15.4037512736
|
||
3 0.5868886031 15.9700512673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.731135133477508
|
||
@@ 4 2 -7.472026036136802
|
||
@@ 4 3 -7.451214893662147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
|
||
|
||
||T1||/||T2|| : 6.8514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
|
||
Printed all double excitations greater than 0.028885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 2.0012 %
|
||
|
||
||T1||/||T2|| : 6.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.750958 |
|
||
| 4 1 | 3 2 | 14 | | 0.621310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 |
|
||
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 2.0835 %
|
||
|
||
||T1||/||T2|| : 6.8454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.629315 |
|
||
| 4 1 | 3 2 | 14 | | 0.759278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031317 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030608 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032311 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037932 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035567 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034711 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034958 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044466 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031900 |
|
||
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.030091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
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= 0.586889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306968 8.353034
|
||
2 0.566077 15.403751
|
||
3 0.586889 15.970051
|
||
|
||
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 -7.451214895648818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
|
||
|
||
||T1||/||T2|| : 6.8514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
|
||
Printed all double excitations greater than 0.028885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 2.0012 %
|
||
|
||
||T1||/||T2|| : 6.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.750958 |
|
||
| 4 1 | 3 2 | 14 | | 0.621310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 |
|
||
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 2.0835 %
|
||
|
||
||T1||/||T2|| : 6.8454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.629315 |
|
||
| 4 1 | 3 2 | 14 | | 0.759278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031317 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030608 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032311 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037932 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035567 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034711 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034958 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044466 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031900 |
|
||
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.030091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
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= 0.566077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306968 8.353018
|
||
2 0.566077 15.403738
|
||
|
||
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 -7.472026510745392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
|
||
|
||
||T1||/||T2|| : 6.8514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
|
||
Printed all double excitations greater than 0.028885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 2.0012 %
|
||
|
||
||T1||/||T2|| : 6.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.750958 |
|
||
| 4 1 | 3 2 | 14 | | 0.621310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 |
|
||
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.306968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306961 8.352832
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.731142565766670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
|
||
|
||
||T1||/||T2|| : 6.8514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.977483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
|
||
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
|
||
Printed all double excitations greater than 0.028885
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9665753104
|
||
Total MP2 energy: -8.0261996211
|
||
Total CC2 energy: -8.0262987687
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1544140 | 4.20182 | 33889.959 | 96.19 |
|
||
| ^1A1 | 2 | 0.2400824 | 6.53298 | 52692.006 | 95.80 |
|
||
| ^1A1 | 3 | 0.2569713 | 6.99254 | 56398.672 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1368223 | 3.72312 | 30029.022 | 99.48 |
|
||
| ^3A1 | 2 | 0.2241921 | 6.10058 | 49204.486 | 99.27 |
|
||
| ^3A1 | 3 | 0.2520409 | 6.85838 | 55316.576 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1909668 | 5.19647 | 41912.361 | 95.59 |
|
||
| ^1B1 | 2 | 0.2695105 | 7.33375 | 59150.719 | 95.61 |
|
||
| ^1B1 | 3 | 0.3165767 | 8.61449 | 69480.563 | 95.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1713221 | 4.66191 | 37600.864 | 99.45 |
|
||
| ^3B1 | 2 | 0.2622745 | 7.13685 | 57562.599 | 98.96 |
|
||
| ^3B1 | 3 | 0.3053887 | 8.31005 | 67025.069 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1909668 | 5.19647 | 41912.361 | 95.59 |
|
||
| ^1B2 | 2 | 0.2695105 | 7.33375 | 59150.719 | 95.61 |
|
||
| ^1B2 | 3 | 0.3165767 | 8.61449 | 69480.563 | 95.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1713221 | 4.66191 | 37600.864 | 99.45 |
|
||
| ^3B2 | 2 | 0.2622745 | 7.13685 | 57562.599 | 98.96 |
|
||
| ^3B2 | 3 | 0.3053887 | 8.31005 | 67025.069 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3140518 | 8.54578 | 68926.398 | 95.63 |
|
||
| ^1A2 | 2 | 0.5744126 | 15.63056 | 126069.000 | 95.14 |
|
||
| ^1A2 | 3 | 0.5967292 | 16.23783 | 130966.923 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3149007 | 8.56888 | 69112.704 | 99.12 |
|
||
| ^3A2 | 2 | 0.5742018 | 15.62483 | 126022.725 | 99.21 |
|
||
| ^3A2 | 3 | 0.5955213 | 16.20496 | 130701.810 | 99.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8718847539
|
||
2 ^1A1 -7.7862163241
|
||
3 ^1A1 -7.7693275106
|
||
1 ^3A1 -7.8894764744
|
||
2 ^3A1 -7.8021066311
|
||
3 ^3A1 -7.7742578995
|
||
1 ^1B1 -7.8353319988
|
||
2 ^1B1 -7.7567882619
|
||
3 ^1B1 -7.7097220286
|
||
1 ^3B1 -7.8549766231
|
||
2 ^3B1 -7.7640242693
|
||
3 ^3B1 -7.7209100795
|
||
1 ^1B2 -7.8353319988
|
||
2 ^1B2 -7.7567882619
|
||
3 ^1B2 -7.7097220286
|
||
1 ^3B2 -7.8549766231
|
||
2 ^3B2 -7.7640242693
|
||
3 ^3B2 -7.7209100795
|
||
1 ^1A2 -7.7122469878
|
||
2 ^1A2 -7.4518861360
|
||
3 ^1A2 -7.4295695564
|
||
1 ^3A2 -7.7113981141
|
||
2 ^3A2 -7.4520969770
|
||
3 ^3A2 -7.4307774990
|
||
|
||
|
||
Total SCF energy: -7.9665753104
|
||
Total RSTAR energy: -8.0262987687
|
||
Total CCSD energy: -8.0379442254
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1459882 | 3.97254 | 32040.708 | 91.70 |
|
||
| ^1A1 | 2 | 0.2333766 | 6.35050 | 51220.237 | 91.78 |
|
||
| ^1A1 | 3 | 0.2515819 | 6.84589 | 55215.851 | 92.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1332702 | 3.62647 | 29249.419 | 98.79 |
|
||
| ^3A1 | 2 | 0.2199305 | 5.98461 | 48269.167 | 98.41 |
|
||
| ^3A1 | 3 | 0.2473773 | 6.73148 | 54293.034 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1827949 | 4.97410 | 40118.835 | 91.28 |
|
||
| ^1B1 | 2 | 0.2636005 | 7.17293 | 57853.617 | 91.96 |
|
||
| ^1B1 | 3 | 0.3086016 | 8.39748 | 67730.227 | 91.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1658482 | 4.51296 | 36399.463 | 98.47 |
|
||
| ^3B1 | 2 | 0.2573490 | 7.00282 | 56481.584 | 98.03 |
|
||
| ^3B1 | 3 | 0.2986217 | 8.12591 | 65539.878 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1827949 | 4.97410 | 40118.835 | 91.28 |
|
||
| ^1B2 | 2 | 0.2636005 | 7.17293 | 57853.617 | 91.96 |
|
||
| ^1B2 | 3 | 0.3086016 | 8.39748 | 67730.227 | 91.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1658482 | 4.51296 | 36399.463 | 98.47 |
|
||
| ^3B2 | 2 | 0.2573490 | 7.00282 | 56481.584 | 98.03 |
|
||
| ^3B2 | 3 | 0.2986217 | 8.12591 | 65539.878 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3072263 | 8.36005 | 67428.371 | 91.74 |
|
||
| ^1A2 | 2 | 0.5561734 | 15.13425 | 122065.944 | 70.57 |
|
||
| ^1A2 | 3 | 0.5837232 | 15.88392 | 128112.436 | 83.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3070239 | 8.35455 | 67383.961 | 97.95 |
|
||
| ^3A2 | 2 | 0.5661476 | 15.40566 | 124255.033 | 98.03 |
|
||
| ^3A2 | 3 | 0.5869718 | 15.97232 | 128825.424 | 97.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8919560167
|
||
2 ^1A1 -7.8045676538
|
||
3 ^1A1 -7.7863622967
|
||
1 ^3A1 -7.9046740640
|
||
2 ^3A1 -7.8180137146
|
||
3 ^3A1 -7.7905669585
|
||
1 ^1B1 -7.8551493604
|
||
2 ^1B1 -7.7743437479
|
||
3 ^1B1 -7.7293426012
|
||
1 ^3B1 -7.8720960678
|
||
2 ^3B1 -7.7805951903
|
||
3 ^3B1 -7.7393225662
|
||
1 ^1B2 -7.8551493604
|
||
2 ^1B2 -7.7743437479
|
||
3 ^1B2 -7.7293426012
|
||
1 ^3B2 -7.8720960678
|
||
2 ^3B2 -7.7805951903
|
||
3 ^3B2 -7.7393225662
|
||
1 ^1A2 -7.7307179595
|
||
2 ^1A2 -7.4817708543
|
||
3 ^1A2 -7.4542210126
|
||
1 ^3A2 -7.7309203075
|
||
2 ^3A2 -7.4717966315
|
||
3 ^3A2 -7.4509724009
|
||
|
||
|
||
Total SCF energy: -7.9665753104
|
||
Total RSTAR energy: -8.0379442254
|
||
Total CC3 energy: -8.0381034968
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1456845 | 3.96428 | 31974.056 | 91.49 |
|
||
| ^1A1 | 2 | 0.2332835 | 6.34797 | 51199.811 | 91.67 |
|
||
| ^1A1 | 3 | 0.2514670 | 6.84277 | 55190.634 | 92.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1332525 | 3.62598 | 29245.535 | 98.77 |
|
||
| ^3A1 | 2 | 0.2199032 | 5.98387 | 48263.167 | 98.38 |
|
||
| ^3A1 | 3 | 0.2473104 | 6.72966 | 54278.362 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1826149 | 4.96920 | 40079.327 | 91.12 |
|
||
| ^1B1 | 2 | 0.2634862 | 7.16982 | 57828.529 | 91.83 |
|
||
| ^1B1 | 3 | 0.3085175 | 8.39519 | 67711.771 | 91.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1657844 | 4.51122 | 36385.476 | 98.44 |
|
||
| ^3B1 | 2 | 0.2572810 | 7.00097 | 56466.645 | 98.00 |
|
||
| ^3B1 | 3 | 0.2985616 | 8.12427 | 65526.699 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1826149 | 4.96920 | 40079.327 | 91.12 |
|
||
| ^1B2 | 2 | 0.2634862 | 7.16982 | 57828.529 | 91.83 |
|
||
| ^1B2 | 3 | 0.3085175 | 8.39519 | 67711.771 | 91.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1657844 | 4.51122 | 36385.476 | 98.44 |
|
||
| ^3B2 | 2 | 0.2572810 | 7.00097 | 56466.645 | 98.00 |
|
||
| ^3B2 | 3 | 0.2985616 | 8.12427 | 65526.699 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3071458 | 8.35786 | 67410.708 | 91.61 |
|
||
| ^1A2 | 2 | 0.5545064 | 15.08889 | 121700.086 | 66.10 |
|
||
| ^1A2 | 3 | 0.5830631 | 15.86595 | 127967.558 | 81.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3069609 | 8.35283 | 67370.137 | 97.91 |
|
||
| ^3A2 | 2 | 0.5660770 | 15.40374 | 124239.537 | 97.99 |
|
||
| ^3A2 | 3 | 0.5868886 | 15.97005 | 128807.158 | 97.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8924189756
|
||
2 ^1A1 -7.8048199896
|
||
3 ^1A1 -7.7866364617
|
||
1 ^3A1 -7.9048510352
|
||
2 ^3A1 -7.8182003237
|
||
3 ^3A1 -7.7907930808
|
||
1 ^1B1 -7.8554886426
|
||
2 ^1B1 -7.7746173280
|
||
3 ^1B1 -7.7295859659
|
||
1 ^3B1 -7.8723190660
|
||
2 ^3B1 -7.7808225297
|
||
3 ^3B1 -7.7395418861
|
||
1 ^1B2 -7.8554886426
|
||
2 ^1B2 -7.7746173280
|
||
3 ^1B2 -7.7295859659
|
||
1 ^3B2 -7.8723190660
|
||
2 ^3B2 -7.7808225297
|
||
3 ^3B2 -7.7395418861
|
||
1 ^1A2 -7.7309577095
|
||
2 ^1A2 -7.4835971008
|
||
3 ^1A2 -7.4550403965
|
||
1 ^3A2 -7.7311425658
|
||
2 ^3A2 -7.4720265107
|
||
3 ^3A2 -7.4512148956
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 2259.034 578.485
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:42:35 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 37 minutes 42 seconds
|
||
Total wall time used in DALTON: 9 minutes 39 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:42:35 2020
|
||
Host name : nazare094.cluster
|