18354 lines
838 KiB
Plaintext
18354 lines
838 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
|
||
|
||
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.
|
||
|
||
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,
|
||
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)
|
||
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)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
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)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
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)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
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)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Oct 9 09:26:34 2019
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Host name : nazare073.cluster
|
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
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
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 2.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: N2/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
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||
Nuclear charge: 7.00000
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||
Number of symmetry independent centers: 2
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||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
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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: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 1.10000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.489449 0.000000 1.000000 0.000000
|
||
IC 9.489449 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 53256.94 MHz ( 1.776460 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 22.272727272727 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.693184 -1.339667 -0.490421
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.688804 -0.821373 -0.244149
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.380969
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.380969
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:26:35 2019
|
||
Host name : nazare073.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ 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 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.668041288 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010425
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.948819071 4.98D-01 -2.81D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.001160
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.959336958 1.00D-01 -1.05D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006178
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.960141973 2.16D-02 -8.05D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005481
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.960187316 3.36D-03 -4.53D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005654
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.960188524 3.05D-04 -1.21D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005637
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.960188530 2.34D-05 -6.53D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005640
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.960188530 2.89D-06 -4.66D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005640
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.960188530 4.22D-07 -8.24D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.960188530177 4.22D-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 : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.70560808 -1.42310901 -0.62654399 0.39729730 0.54934039
|
||
1.05180500 1.61080329 2.02133247 2.96107125 3.80973384
|
||
4.46849355 4.75952127 5.66296970 6.88137027 8.62440919
|
||
11.56106019
|
||
|
||
2 B3u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502
|
||
3.99028667 5.31969330 5.47015568
|
||
|
||
3 B2u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502
|
||
3.99028667 5.31969330 5.47015568
|
||
|
||
4 B1g 1.05180500 3.80973384 4.75952127
|
||
|
||
5 B1u -15.70314218 -0.79940273 0.40491501 0.71006592 0.96138294
|
||
1.48681741 1.83338143 2.16602748 4.52583457 4.75959345
|
||
4.88194004 5.17336756 6.26289697 10.22424411 12.05535098
|
||
17.78781820
|
||
|
||
6 B2g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773
|
||
4.89967631 6.02585087 6.59510737
|
||
|
||
7 B3g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773
|
||
4.89967631 6.02585087 6.59510737
|
||
|
||
8 Au 1.48681741 4.88194004 5.17336756
|
||
|
||
E(LUMO) : 0.12879023 au (symmetry 6)
|
||
- E(HOMO) : -0.58603144 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.71482167 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.140 0.028
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.960188530177
|
||
@ Nuclear repulsion: 22.272727272727
|
||
@ Electronic energy: -131.232915802904
|
||
|
||
@ Final gradient norm: 0.000000421989
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:26:35 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7044 -0.0215 0.0098 0.0329 0.0441 0.0000 -0.2632
|
||
2 N :s -0.0088 0.6033 0.2651 -0.1829 0.1212 0.0000 -1.3976
|
||
3 N :s 0.0036 -0.0002 -0.0135 -0.5580 0.0375 -0.0000 0.8095
|
||
4 N :s 0.0001 -0.1193 0.1852 2.2002 0.0928 -0.0000 -1.3557
|
||
5 N :pz -0.0051 -0.3155 0.6949 -0.1465 -0.0400 -0.0000 0.2525
|
||
6 N :pz 0.0037 0.0503 -0.0511 -0.0632 -0.8987 0.0000 -0.8030
|
||
7 N :pz 0.0016 0.0840 -0.0797 -0.0565 1.2823 0.0000 0.7321
|
||
8 N :dxx 0.0006 -0.0029 0.0022 -0.0597 -0.0077 0.0043 0.1047
|
||
9 N :dyy 0.0006 -0.0029 0.0022 -0.0597 -0.0077 -0.0043 0.1047
|
||
10 N :dzz 0.0010 0.0124 -0.0126 -0.0711 0.0311 -0.0000 0.1162
|
||
11 N :dxx 0.0014 -0.0053 -0.0049 -0.4133 0.0424 -0.3090 0.8618
|
||
12 N :dyy 0.0014 -0.0053 -0.0049 -0.4133 0.0424 0.3090 0.8618
|
||
13 N :dzz 0.0012 0.0102 -0.0192 -0.4429 -0.0056 -0.0000 0.2283
|
||
14 N :fxxz -0.0002 0.0001 -0.0005 -0.0048 0.0595 0.0034 0.0375
|
||
15 N :fyyz -0.0002 0.0001 -0.0005 -0.0048 0.0595 -0.0034 0.0375
|
||
16 N :fzzz -0.0001 -0.0038 0.0028 0.0063 0.0637 -0.0000 0.0526
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5373 0.1799 0.0000 0.2201 -0.0000 -0.2397
|
||
2 N :s 2.4580 0.7588 0.0000 0.9193 -0.0000 -0.8016
|
||
3 N :s -0.4187 0.0999 -0.0000 -0.4640 0.0000 0.3404
|
||
4 N :s -0.0582 -0.5289 0.0000 0.2422 0.0000 0.0780
|
||
5 N :pz 0.9450 -2.5821 0.0000 -0.6924 0.0000 -0.1712
|
||
6 N :pz -1.7252 3.8911 0.0000 0.9604 -0.0000 3.9411
|
||
7 N :pz 0.4431 0.4588 0.0000 -0.1973 -0.0000 -0.5918
|
||
8 N :dxx -0.0738 -0.0160 0.0632 0.1344 -0.4068 0.0950
|
||
9 N :dyy -0.0738 -0.0160 -0.0632 0.1344 0.4068 0.0950
|
||
10 N :dzz -0.0503 -0.0110 0.0000 -0.5320 0.0000 -0.1253
|
||
11 N :dxx -0.2312 0.1095 -0.0806 -0.4039 0.1757 0.0521
|
||
12 N :dyy -0.2312 0.1095 0.0806 -0.4039 -0.1757 0.0521
|
||
13 N :dzz -0.8841 -0.2919 -0.0000 0.1325 0.0000 0.1953
|
||
14 N :fxxz 0.1007 -0.1908 -0.3093 -0.0950 -0.0514 -0.5429
|
||
15 N :fyyz 0.1007 -0.1908 0.3093 -0.0950 0.0514 -0.5429
|
||
16 N :fzzz 0.1118 -0.3417 -0.0000 -0.0326 0.0000 -0.6583
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153
|
||
2 N :px -0.0173 -1.0534 0.4164 4.7624 -0.0343 -0.0000 -0.8888
|
||
3 N :px -0.0172 0.8271 -0.1533 0.4248 0.1622 0.0000 0.1322
|
||
4 N :dxz -0.0171 0.0111 0.0061 0.0235 -0.4700 -0.0000 0.7153
|
||
5 N :dxz -0.0386 0.0625 0.6288 0.0693 0.2922 0.0000 -0.3890
|
||
6 N :fxxx 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477
|
||
7 N :fxyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477
|
||
8 N :fxzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 0.0000 0.4085
|
||
|
||
Orbital 8
|
||
1 N :px -0.8811
|
||
2 N :px 4.6773
|
||
3 N :px -0.1932
|
||
4 N :dxz 0.0721
|
||
5 N :dxz -0.0185
|
||
6 N :fxxx -0.7102
|
||
7 N :fxyy -0.7102
|
||
8 N :fxzz -0.5254
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153
|
||
2 N :py -0.0173 -1.0534 0.4164 4.7624 -0.0343 0.0000 -0.8888
|
||
3 N :py -0.0172 0.8271 -0.1533 0.4248 0.1622 -0.0000 0.1322
|
||
4 N :dyz -0.0171 0.0111 0.0061 0.0235 -0.4700 0.0000 0.7153
|
||
5 N :dyz -0.0386 0.0625 0.6288 0.0693 0.2922 -0.0000 -0.3890
|
||
6 N :fxxy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477
|
||
7 N :fyyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477
|
||
8 N :fyzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 -0.0000 0.4085
|
||
|
||
Orbital 8
|
||
1 N :py -0.8811
|
||
2 N :py 4.6773
|
||
3 N :py -0.1932
|
||
4 N :dyz 0.0721
|
||
5 N :dyz -0.0185
|
||
6 N :fxxy -0.7102
|
||
7 N :fyyy -0.7102
|
||
8 N :fyzz -0.5254
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0086 -0.1264 0.8136
|
||
2 N :dxy 0.6180 0.1611 -0.3515
|
||
3 N :fxyz -0.0067 0.6185 0.1029
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7039 0.0026 0.0334 -0.0282 -0.0004 0.0000 -0.0842
|
||
2 N :s -0.0119 0.6635 0.4405 -0.1073 -0.4542 0.0000 -0.6964
|
||
3 N :s 0.0035 0.0089 0.1629 -0.8886 -0.4906 0.0000 1.2829
|
||
4 N :s -0.0022 0.0220 3.5212 11.0709 9.5142 -0.0000 -3.0147
|
||
5 N :pz -0.0046 0.3090 -0.0478 -0.3672 0.7466 -0.0000 -0.8100
|
||
6 N :pz 0.0073 -0.0274 -0.1156 -0.4707 -0.4657 0.0000 -0.8257
|
||
7 N :pz 0.0028 -0.0281 -2.7401 -3.5262 -4.1462 0.0000 0.2153
|
||
8 N :dxx 0.0007 0.0022 0.0240 -0.0849 -0.0544 -0.0093 0.1422
|
||
9 N :dyy 0.0007 0.0022 0.0240 -0.0849 -0.0544 0.0093 0.1422
|
||
10 N :dzz 0.0011 -0.0010 0.0099 -0.0735 -0.0103 -0.0000 0.1225
|
||
11 N :dxx 0.0015 0.0061 0.0685 -0.7004 -0.5233 0.4349 0.8616
|
||
12 N :dyy 0.0015 0.0061 0.0685 -0.7004 -0.5233 -0.4349 0.8616
|
||
13 N :dzz 0.0006 0.0008 0.3128 -0.5132 0.1680 -0.0000 1.6314
|
||
14 N :fxxz -0.0003 0.0012 -0.0095 0.0261 0.0136 0.0004 -0.0231
|
||
15 N :fyyz -0.0003 0.0012 -0.0095 0.0261 0.0136 -0.0004 -0.0231
|
||
16 N :fzzz -0.0004 0.0012 -0.0259 -0.0155 -0.0516 -0.0000 -0.0458
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3950 0.0021 0.0074 0.0000 0.0000
|
||
2 N :s 2.0340 0.2974 0.0946 0.0000 0.0000
|
||
3 N :s -0.7444 1.0591 -0.2001 0.0000 0.0000
|
||
4 N :s 8.2432 1.3011 1.6855 -0.0000 -0.0000
|
||
5 N :pz -0.8582 1.4827 -1.6282 -0.0000 -0.0000
|
||
6 N :pz -0.1323 -2.7663 2.2479 0.0000 0.0000
|
||
7 N :pz -2.9449 -1.7187 -0.0942 0.0000 0.0000
|
||
8 N :dxx -0.0814 0.1993 0.0585 -0.4190 0.0372
|
||
9 N :dyy -0.0814 0.1993 0.0585 0.4190 -0.0372
|
||
10 N :dzz -0.0860 0.0429 -0.0207 -0.0000 -0.0000
|
||
11 N :dxx -1.0170 0.2090 -0.3149 0.2502 -0.1599
|
||
12 N :dyy -1.0170 0.2090 -0.3149 -0.2502 0.1599
|
||
13 N :dzz 0.0949 1.4973 -0.1361 -0.0000 -0.0000
|
||
14 N :fxxz -0.0448 -0.0920 0.1712 0.0221 0.4447
|
||
15 N :fyyz -0.0448 -0.0920 0.1712 -0.0221 -0.4447
|
||
16 N :fzzz -0.0648 -0.2852 -0.3551 -0.0000 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989
|
||
2 N :px -0.1211 -0.9976 0.2059 5.2847 0.0000 -0.0983 6.6900
|
||
3 N :px 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563
|
||
4 N :dxz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202
|
||
5 N :dxz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391
|
||
6 N :fxxx 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099
|
||
7 N :fxyy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099
|
||
8 N :fxzz 0.0091 0.0864 -0.0962 -0.4023 -0.0000 0.4916 -0.7588
|
||
|
||
Orbital 8
|
||
1 N :px 1.2154
|
||
2 N :px -3.1282
|
||
3 N :px -0.4323
|
||
4 N :dxz 0.4753
|
||
5 N :dxz 1.1671
|
||
6 N :fxxx 0.3557
|
||
7 N :fxyy 0.3557
|
||
8 N :fxzz -0.5879
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989
|
||
2 N :py -0.1211 -0.9976 0.2059 5.2847 -0.0000 -0.0983 6.6900
|
||
3 N :py 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563
|
||
4 N :dyz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202
|
||
5 N :dyz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391
|
||
6 N :fxxy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099
|
||
7 N :fyyy 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099
|
||
8 N :fyzz 0.0091 0.0864 -0.0962 -0.4023 0.0000 0.4916 -0.7588
|
||
|
||
Orbital 8
|
||
1 N :py 1.2154
|
||
2 N :py -3.1282
|
||
3 N :py -0.4323
|
||
4 N :dyz 0.4753
|
||
5 N :dyz 1.1671
|
||
6 N :fxxy 0.3557
|
||
7 N :fyyy 0.3557
|
||
8 N :fyzz -0.5879
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0186 -0.8379 0.0743
|
||
2 N :dxy 0.8698 0.5004 -0.3198
|
||
3 N :fxyz 0.0007 0.0441 0.8893
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:26:35 2019
|
||
Host name : nazare073.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7056
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7031
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3553848403907978
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3550014146708520
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3629761407129735
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3644143334658168
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3643383770497479
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3643396629212248
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3643424762165495
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3643424224300986
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3643423284636356
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3643423103835630
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3643423143299316
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.364342314330
|
||
Final 2-norm of the CC vector function: 1.25477644D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9601885302
|
||
|
||
Total MP2 energy: -109.3553848404
|
||
|
||
Total CC2 energy: -109.3643423143
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6607564170 17.9800967310
|
||
2 0.7869832834 21.4149044927
|
||
3 0.8028712510 21.8472380809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.703585897372022
|
||
@@ 1 2 -108.577359030884395
|
||
@@ 1 3 -108.561471063372807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3176 %
|
||
|
||
Double Excitation Contribution : 5.6824 %
|
||
|
||
||T1||/||T2|| : 4.0741
|
||
|
||
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 | 14 | | 0.962188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106415 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194235
|
||
|
||
Printed all double excitations greater than 0.047676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9933 %
|
||
|
||
Double Excitation Contribution : 4.0067 %
|
||
|
||
||T1||/||T2|| : 4.8947
|
||
|
||
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 | 15 | | 0.714371 |
|
||
| 2 2 | 1 1 | 27 | | -0.394471 |
|
||
| 3 3 | 1 1 | 34 | | -0.394471 |
|
||
| 5 5 | 1 1 | 41 | | -0.365565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063265 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195952
|
||
|
||
Printed all double excitations greater than 0.040033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6260 %
|
||
|
||
Double Excitation Contribution : 3.3740 %
|
||
|
||
||T1||/||T2|| : 5.3515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.693893 |
|
||
| 3 3 | 1 1 | 34 | | -0.693893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.068765 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.068765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196597
|
||
|
||
Printed all double excitations greater than 0.036737
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192060163 16.8494528140
|
||
2 0.7476018873 20.3432821906
|
||
3 0.7761720919 21.1207170053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.745136298055201
|
||
@@ 1 2 -108.616740427059355
|
||
@@ 1 3 -108.588170222446777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6017 % / 1.1207 %
|
||
|
||
||T1||/||T2|| : 7.5538
|
||
|
||
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 | 14 | | 0.968779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.036664 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.036664 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.049132 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.049132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3937 % / 0.7462 %
|
||
|
||
||T1||/||T2|| : 9.3129
|
||
|
||
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 | 15 | | -0.619665 |
|
||
| 2 2 | 1 1 | 27 | | -0.328014 |
|
||
| 3 3 | 1 1 | 34 | | -0.328014 |
|
||
| 5 5 | 1 1 | 41 | | 0.595448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.025776 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.025776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 0.7574 %
|
||
|
||
||T1||/||T2|| : 8.9740
|
||
|
||
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 | 15 | | -0.585969 |
|
||
| 2 2 | 1 1 | 27 | | 0.559470 |
|
||
| 3 3 | 1 1 | 34 | | 0.559470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.024454 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.024454 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.027066 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.027066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022149
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5059409767 13.7673543039
|
||
2 0.7000825379 19.0502149164
|
||
3 0.7566734326 20.5901314955
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.858401337652268
|
||
@@ 2 2 -108.664259776469422
|
||
@@ 2 3 -108.607668881745951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5278 %
|
||
|
||
Double Excitation Contribution : 8.4722 %
|
||
|
||
||T1||/||T2|| : 3.2868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.943231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.166193 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.133166 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.067064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.191340
|
||
|
||
Printed all double excitations greater than 0.058214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8957 %
|
||
|
||
Double Excitation Contribution : 3.1043 %
|
||
|
||
||T1||/||T2|| : 5.5869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.980838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069704 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049589 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.037861 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.041866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196871
|
||
|
||
Printed all double excitations greater than 0.035238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4031 %
|
||
|
||
Double Excitation Contribution : 5.5969 %
|
||
|
||
||T1||/||T2|| : 4.1070
|
||
|
||
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 | 8 | | -0.966930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.048434 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.059897 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.049798 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.097371 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.096990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194323
|
||
|
||
Printed all double excitations greater than 0.047315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4121979640 11.2164771694
|
||
2 0.6736400097 18.3306771226
|
||
3 0.7492369473 20.3877744364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.952144350313986
|
||
@@ 2 2 -108.690702304648852
|
||
@@ 2 3 -108.615105367062299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4540 % / 1.3103 %
|
||
|
||
||T1||/||T2|| : 7.4618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.974084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044101 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.043923 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 0.6322 %
|
||
|
||
||T1||/||T2|| : 10.3350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.963473 |
|
||
| 2 1 | 1 2 | 8 | | 0.210707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019927 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023719 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.019608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5683 % / 1.3534 %
|
||
|
||
||T1||/||T2|| : 7.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.209129 |
|
||
| 2 1 | 1 2 | 8 | | -0.962810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.033566 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.035678 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.029256 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.046514 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5059409767 13.7673543039
|
||
2 0.7000825379 19.0502149164
|
||
3 0.7566734326 20.5901314955
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.858401337652268
|
||
@@ 3 2 -108.664259776469422
|
||
@@ 3 3 -108.607668881745951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5278 %
|
||
|
||
Double Excitation Contribution : 8.4722 %
|
||
|
||
||T1||/||T2|| : 3.2868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.943231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.133166 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.166193 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.067064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.191340
|
||
|
||
Printed all double excitations greater than 0.058214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8957 %
|
||
|
||
Double Excitation Contribution : 3.1043 %
|
||
|
||
||T1||/||T2|| : 5.5869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.980838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069704 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049589 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.037861 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.041866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196871
|
||
|
||
Printed all double excitations greater than 0.035238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4031 %
|
||
|
||
Double Excitation Contribution : 5.5969 %
|
||
|
||
||T1||/||T2|| : 4.1070
|
||
|
||
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 | 8 | | -0.966930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.048434 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.049798 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.059897 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.096990 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.097371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194323
|
||
|
||
Printed all double excitations greater than 0.047315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4121979640 11.2164771694
|
||
2 0.6736400097 18.3306771226
|
||
3 0.7492369473 20.3877744364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.952144350313986
|
||
@@ 3 2 -108.690702304648880
|
||
@@ 3 3 -108.615105367062299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4540 % / 1.3103 %
|
||
|
||
||T1||/||T2|| : 7.4618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.974084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059269 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044101 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.043923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 0.6322 %
|
||
|
||
||T1||/||T2|| : 10.3350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.963473 |
|
||
| 3 1 | 1 2 | 8 | | 0.210707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019927 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023719 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.019608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5683 % / 1.3534 %
|
||
|
||
||T1||/||T2|| : 7.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.209129 |
|
||
| 3 1 | 1 2 | 8 | | -0.962810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.033566 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.035678 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.029256 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.047382 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.046514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.8028707021 21.8472231468
|
||
2 0.8077852819 21.9809556638
|
||
3 1.2058558246 32.8130061455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.561471612190346
|
||
@@ 4 2 -108.556557032471744
|
||
@@ 4 3 -108.158486489713638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0480 %
|
||
|
||
Double Excitation Contribution : 3.9520 %
|
||
|
||
||T1||/||T2|| : 4.9299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.691793 |
|
||
| 3 2 | 1 1 | 7 | | 0.691836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.042123 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.050448 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.050445 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.042119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196008
|
||
|
||
Printed all double excitations greater than 0.039759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4093 %
|
||
|
||
Double Excitation Contribution : 3.5907 %
|
||
|
||
||T1||/||T2|| : 5.1817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.693159 |
|
||
| 3 2 | 1 1 | 7 | | 0.693165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.042376 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.045342 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.045342 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.042376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196377
|
||
|
||
Printed all double excitations greater than 0.037898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6524 %
|
||
|
||
Double Excitation Contribution : 6.3476 %
|
||
|
||
||T1||/||T2|| : 3.8411
|
||
|
||
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 | 4 | | 0.967400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.122934 |
|
||
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | -0.055185 |
|
||
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | -0.055185 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.092551 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.092551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193548
|
||
|
||
Printed all double excitations greater than 0.050389
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.7911168633 21.5273849235
|
||
2 0.8082475607 21.9935349115
|
||
3 1.2002648576 32.6608681947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.573225450983784
|
||
@@ 4 2 -108.556094753608846
|
||
@@ 4 3 -108.164077456697825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.7890 %
|
||
|
||
||T1||/||T2|| : 10.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.702308 |
|
||
| 3 2 | 1 1 | 7 | | 0.702275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022640 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.9329 %
|
||
|
||
||T1||/||T2|| : 9.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.701908 |
|
||
| 3 2 | 1 1 | 7 | | 0.701967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.025697 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.025694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4989 % / 1.1420 %
|
||
|
||
||T1||/||T2|| : 7.7422
|
||
|
||
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 | 4 | | 0.988643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.035146 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.035146 |
|
||
| 7 5 2 1 | 2 9 1 1 | 8 9 | (-) 4494 | 0.026262 |
|
||
| 4 5 5 1 | 3 8 1 1 | 25 8 | (-) 4486 | 0.026262 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.045992 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.045992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198352
|
||
|
||
|
||
Printed all double excitations greater than 0.025620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3633888537 9.8883137162
|
||
2 0.5485104613 14.9257289063
|
||
3 0.6678521211 18.1731806626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.000953460610091
|
||
@@ 5 2 -108.815831853003303
|
||
@@ 5 3 -108.696490193231611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7227 %
|
||
|
||
Double Excitation Contribution : 2.2773 %
|
||
|
||
||T1||/||T2|| : 6.5507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.691001 |
|
||
| 7 3 | 1 1 | 37 | | -0.691001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.033944 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.033944 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.032878 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.032025 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.032878 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.032025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.197710
|
||
|
||
Printed all double excitations greater than 0.030181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2755 %
|
||
|
||
Double Excitation Contribution : 2.7245 %
|
||
|
||
||T1||/||T2|| : 5.9752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.199311 |
|
||
| 6 2 | 1 1 | 29 | | 0.649900 |
|
||
| 7 3 | 1 1 | 37 | | 0.649900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034527 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034527 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.034442 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.034442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.197257
|
||
|
||
Printed all double excitations greater than 0.033012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4417 %
|
||
|
||
Double Excitation Contribution : 5.5583 %
|
||
|
||
||T1||/||T2|| : 4.1220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.960940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.061977 |
|
||
| 1 1 5 1 | 6 3 1 2 | 50 16 | 905 | 0.050198 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099493 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.194362
|
||
|
||
Printed all double excitations greater than 0.047152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2609967029 7.1020815603
|
||
2 0.3030825206 8.2472949159
|
||
3 0.6384154524 17.3721681607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.103345611422938
|
||
@@ 5 2 -109.061259793710008
|
||
@@ 5 3 -108.725926861933814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1621 % / 0.3389 %
|
||
|
||
||T1||/||T2|| : 14.0928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.688624 |
|
||
| 7 3 | 1 1 | 37 | | 0.688624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003800 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003800 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003245 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003530 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004053 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004320 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003245 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004320 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003530 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004053 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005361 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003904 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010266 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005544 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003932 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003132 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004649 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003266 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004279 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003719 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004555 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012323 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003240 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003266 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004279 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003719 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004555 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.002944 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003088 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003142 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004714 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010266 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010990 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005544 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003641 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003932 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (+) 1974 | 0.002950 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008924 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003252 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003132 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004648 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012323 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005361 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003904 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003240 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004649 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003871 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003813 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003871 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003813 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003522 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003011 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004416 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005215 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005215 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009063 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003343 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009063 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003343 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003061 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004175 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003085 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004812 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003118 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005431 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003683 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009028 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006227 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003234 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003386 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003311 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006203 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009028 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007868 |
|
||
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002997 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003683 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003854 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002833 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003522 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003011 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004416 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009063 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005215 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003343 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009063 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003343 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004175 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003061 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003085 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005215 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009028 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003683 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004812 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005431 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007868 |
|
||
| 7 1 1 3 | 1 10 1 1 | 1 27 | (+) 5639 | -0.002997 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003683 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.006227 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003234 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003386 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003311 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006203 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009028 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003118 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003854 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.002833 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003266 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003266 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004714 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010990 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003641 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008924 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003252 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004648 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 6450 | -0.002950 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.002944 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003088 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.002831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1283 % / 0.4013 %
|
||
|
||
||T1||/||T2|| : 13.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.692076 |
|
||
| 7 3 | 1 1 | 37 | | 0.692076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003714 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003714 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | -0.003028 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003432 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004240 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004572 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003028 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004572 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003432 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004240 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.005501 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003931 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004948 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013020 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003856 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003466 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003159 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010665 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003695 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005237 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004459 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003424 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003436 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004049 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004009 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004663 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.002976 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012608 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003378 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003460 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003790 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003436 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.002976 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004049 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004009 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004663 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003424 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003460 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003790 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.009548 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.004948 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.006834 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013020 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004286 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003856 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003466 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010665 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003497 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003695 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005237 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012608 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005501 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003931 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003378 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004459 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003159 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003478 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003730 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003478 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003730 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003575 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003040 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004922 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009058 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003359 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004088 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003170 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004352 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003092 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004984 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003084 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005567 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003747 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003616 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004182 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008700 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003241 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007009 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003435 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003057 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.003747 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003466 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006709 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003843 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003803 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003575 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003040 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004445 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004088 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004922 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009058 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003359 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004352 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003170 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003092 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003843 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004984 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003435 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005567 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004182 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003747 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003241 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003616 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007009 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003057 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003747 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003466 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006709 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.008700 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003084 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003803 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004664 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004620 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003686 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004376 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004715 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004664 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004620 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009548 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006834 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004286 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003497 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003686 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004376 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.002911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5849 % / 1.1333 %
|
||
|
||
||T1||/||T2|| : 7.5633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.970028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048184 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048184 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.034948 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.034948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3192105614 8.6861612290
|
||
2 0.7338831808 19.9699771971
|
||
3 0.8895385547 24.2055753819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.045131752973177
|
||
@@ 6 2 -108.630459133561331
|
||
@@ 6 3 -108.474803759615099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0950 %
|
||
|
||
Double Excitation Contribution : 4.9050 %
|
||
|
||
||T1||/||T2|| : 4.4031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.961936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049295 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.047902 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117186 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.094932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195033
|
||
|
||
Printed all double excitations greater than 0.044294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5375 %
|
||
|
||
Double Excitation Contribution : 3.4625 %
|
||
|
||
||T1||/||T2|| : 5.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.970431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.045040 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | 0.037647 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.050180 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.050010 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.046263 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.055819 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.051761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196507
|
||
|
||
Printed all double excitations greater than 0.037215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0087 %
|
||
|
||
Double Excitation Contribution : 9.9913 %
|
||
|
||
||T1||/||T2|| : 3.0014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.876990 |
|
||
| 6 1 | 2 2 | 10 | | 0.322188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | 1096 | 0.090034 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.135686 |
|
||
| 6 1 2 2 | 4 11 1 1 | 32 25 | 1400 | 0.078819 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.141096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.189746
|
||
|
||
Printed all double excitations greater than 0.063218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
3 8.80055215D-01 4.22360470D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.27427032
|
||
2 0.71024109
|
||
3 0.88005521
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00422360
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2742931284 7.4638957031
|
||
2 0.7102126665 19.3258697387
|
||
3 0.8750530925 23.8114059035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.090049185927654
|
||
@@ 6 2 -108.654129647837721
|
||
@@ 6 3 -108.489289221853653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3758 % / 0.8763 %
|
||
|
||
||T1||/||T2|| : 8.8804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.978634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034797 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046180 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.034667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198744
|
||
|
||
|
||
Printed all double excitations greater than 0.022380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.6998 %
|
||
|
||
||T1||/||T2|| : 10.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.956734 |
|
||
| 5 2 | 3 1 | 19 | | -0.215935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.020718 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025544 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.021551 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.024365 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.021399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3336 % / 0.9724 %
|
||
|
||
||T1||/||T2|| : 8.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.665423 |
|
||
| 5 2 | 2 1 | 18 | | -0.234740 |
|
||
| 6 1 | 2 2 | 10 | | -0.673365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026867 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.026909 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | -0.024786 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.027412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3192105614 8.6861612290
|
||
2 0.7338831808 19.9699771971
|
||
3 0.8895385547 24.2055753819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.045131752973163
|
||
@@ 7 2 -108.630459133561331
|
||
@@ 7 3 -108.474803759615099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0950 %
|
||
|
||
Double Excitation Contribution : 4.9050 %
|
||
|
||
||T1||/||T2|| : 4.4031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.961936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049295 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.047902 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.094932 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195033
|
||
|
||
Printed all double excitations greater than 0.044294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5375 %
|
||
|
||
Double Excitation Contribution : 3.4625 %
|
||
|
||
||T1||/||T2|| : 5.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.970431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | 0.037647 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.050180 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.045040 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.051761 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.046263 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.050010 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.055819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196507
|
||
|
||
Printed all double excitations greater than 0.037215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0087 %
|
||
|
||
Double Excitation Contribution : 9.9913 %
|
||
|
||
||T1||/||T2|| : 3.0014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.876990 |
|
||
| 7 1 | 2 2 | 10 | | 0.322188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 1 1 | 13 20 | 1096 | 0.078819 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.141096 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | 1400 | 0.090034 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.135686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.189746
|
||
|
||
Printed all double excitations greater than 0.063218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
3 8.80055215D-01 4.22360470D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.27427032
|
||
2 0.71024109
|
||
3 0.88005521
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00422360
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2742931258 7.4638956327
|
||
2 0.7102126676 19.3258697695
|
||
3 0.8750530730 23.8114053744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.090049188516019
|
||
@@ 7 2 -108.654129646706849
|
||
@@ 7 3 -108.489289241295850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3758 % / 0.8763 %
|
||
|
||
||T1||/||T2|| : 8.8804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.978634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.034667 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046180 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198744
|
||
|
||
|
||
Printed all double excitations greater than 0.022380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.6998 %
|
||
|
||
||T1||/||T2|| : 10.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.956734 |
|
||
| 5 3 | 3 1 | 22 | | -0.215935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.020718 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.024365 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.021399 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.021551 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3336 % / 0.9724 %
|
||
|
||
||T1||/||T2|| : 8.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.665419 |
|
||
| 5 3 | 2 1 | 21 | | -0.234741 |
|
||
| 7 1 | 2 2 | 10 | | -0.673368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.026909 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | -0.024785 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026867 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.027412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3415216613 9.2932771418
|
||
2 0.3633886738 9.8883088212
|
||
3 0.9561561343 26.0183319356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.022820653024979
|
||
@@ 8 2 -109.000953640496448
|
||
@@ 8 3 -108.408186180014624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0944 %
|
||
|
||
Double Excitation Contribution : 1.9056 %
|
||
|
||
||T1||/||T2|| : 7.1748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.690362 |
|
||
| 7 2 | 1 1 | 7 | | 0.690371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007389 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007389 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.006845 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008610 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.006845 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008610 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009353 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018823 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018349 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007355 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007403 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.005905 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.009300 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014906 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023054 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008646 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007403 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.005905 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.009300 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009572 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011494 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007022 |
|
||
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006022 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010568 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007998 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006235 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010568 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007998 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006236 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011494 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007022 |
|
||
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006022 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007599 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009353 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014908 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023055 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008647 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007403 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018821 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018349 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007354 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007403 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009572 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007026 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007599 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007026 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007290 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006251 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009205 |
|
||
| 6 3 1 1 | 3 1 2 1 | 11 1 | 1322 | 0.005527 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019098 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010867 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006862 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019098 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.006862 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009100 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006056 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006390 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010867 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006453 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006453 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007020 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007020 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005775 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018687 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008318 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008319 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007412 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005775 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018687 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007412 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007843 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007290 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006251 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009205 |
|
||
| 7 2 1 1 | 3 1 2 1 | 11 1 | 2842 | -0.005527 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010867 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010867 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019099 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.006862 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019099 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006862 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009100 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006056 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006390 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008319 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005775 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005775 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006453 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007020 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007412 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006453 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007020 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008319 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018686 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018686 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007412 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007842 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009353 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.008545 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011697 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007403 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013330 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.006363 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006992 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007403 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.005558 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014256 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.006452 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009572 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008382 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009733 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009334 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005575 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009353 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006991 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007403 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.006364 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.008546 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011697 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007403 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.006452 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009572 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008382 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009733 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009333 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005575 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014256 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013330 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.005557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.198085
|
||
|
||
Printed all double excitations greater than 0.005522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7228 %
|
||
|
||
Double Excitation Contribution : 2.2772 %
|
||
|
||
||T1||/||T2|| : 6.5508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.691002 |
|
||
| 7 2 | 1 1 | 7 | | 0.691000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032871 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.032024 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032871 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.032024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.197710
|
||
|
||
Printed all double excitations greater than 0.030181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1989 %
|
||
|
||
Double Excitation Contribution : 4.8011 %
|
||
|
||
||T1||/||T2|| : 4.4529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.681439 |
|
||
| 7 2 | 2 1 | 8 | | 0.681497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.053199 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.063553 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.063552 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.053200 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.050230 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.050231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195140
|
||
|
||
Printed all double excitations greater than 0.043823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3030830016 8.2473080040
|
||
2 0.3399314372 9.2500049427
|
||
3 0.9465105340 25.7558617983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.061259312731394
|
||
@@ 8 2 -109.024410877130862
|
||
@@ 8 3 -108.417831780373660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1283 % / 0.4013 %
|
||
|
||
||T1||/||T2|| : 13.7055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692086 |
|
||
| 7 2 | 1 1 | 7 | | 0.692068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003714 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003714 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003432 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004239 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003432 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004240 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003437 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007970 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008459 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003748 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | 0.003028 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004572 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009587 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010060 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004040 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | 0.003028 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004572 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004026 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003298 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005552 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003775 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003100 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005552 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003497 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003775 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003100 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004026 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003298 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003730 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003437 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009546 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009584 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006833 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010060 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004287 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004040 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007971 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008459 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003748 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003478 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003730 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003478 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003575 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003041 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004445 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009058 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003359 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004087 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003170 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004351 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003092 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004922 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004984 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003240 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003434 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007008 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003057 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003747 |
|
||
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003084 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005567 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008699 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004181 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003843 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004376 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003465 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006708 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003747 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003616 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003803 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003575 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003041 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004445 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004922 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004087 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009058 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003359 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004351 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003170 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003092 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004984 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005567 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004181 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003240 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003434 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003747 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007009 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003056 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003746 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003465 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006709 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003843 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004376 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008699 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003617 |
|
||
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003084 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003803 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004663 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004620 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005588 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004114 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004876 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.002975 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003405 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003686 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006875 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003158 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004714 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004049 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004009 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004662 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004459 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004663 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004620 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009548 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006834 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003405 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004287 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003686 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.002975 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005587 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004114 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003158 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004714 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004048 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004008 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004662 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004458 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006874 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003496 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.002911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1582 % / 0.5449 %
|
||
|
||
||T1||/||T2|| : 11.8836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.694522 |
|
||
| 7 2 | 1 1 | 7 | | -0.694493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003718 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003718 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.003445 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004330 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003445 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004330 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004899 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004702 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.005886 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.009940 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.004074 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004676 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011088 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010877 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003986 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004677 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004581 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004812 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003760 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003538 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004017 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003576 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.007339 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003915 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004017 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003576 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003760 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003538 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003822 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004899 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004702 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009823 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.011090 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.008076 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.010877 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004633 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.003986 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005885 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009940 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004074 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004581 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004812 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003535 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003822 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003535 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003665 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004628 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004298 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016077 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004298 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004129 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003365 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009148 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.015982 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004563 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005080 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007184 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.003944 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005612 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004031 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.007029 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004581 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.003435 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006857 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.003559 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.007029 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004031 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003942 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003665 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004628 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016077 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004298 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004297 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.015982 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004563 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004129 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | 0.003365 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005080 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005612 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.003559 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.007029 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.004031 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007183 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003944 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003435 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006858 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004031 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004581 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.007029 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003942 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004899 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004702 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.005903 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004229 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.005139 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005166 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008718 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004812 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004212 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004186 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004888 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004688 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004899 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004702 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009822 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.008076 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005166 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004633 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005905 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004229 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004812 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004212 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004186 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004888 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004688 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008718 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003915 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2583 % / 1.0261 %
|
||
|
||
||T1||/||T2|| : 8.7670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.689512 |
|
||
| 7 2 | 2 1 | 8 | | 0.689422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.027048 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.027039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022666
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3643423143299316
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3306726890280487
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3431742031174849
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3458523046174662
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3468054593599845
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3469545779672956
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3469794380126672
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3469856233172237
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3469860980354582
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3469860300089351
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3469860446869575
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3469860421148780
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.346986042115
|
||
Final 2-norm of the CC vector function: 2.98600831D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9601885302
|
||
|
||
Total RSTAR energy: -109.3643423143
|
||
|
||
Total CCSD energy: -109.3469860421
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.6600364648 17.9605058372
|
||
2 0.6698696299 18.2280798696
|
||
3 0.7585909730 20.6423104251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.686949577278654
|
||
@@ 1 2 -108.677116412223157
|
||
@@ 1 3 -108.588395069091646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8676 %
|
||
|
||
Double Excitation Contribution : 68.1324 %
|
||
|
||
||T1||/||T2|| : 0.6839
|
||
|
||
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 | 14 | | 0.524673 |
|
||
| 2 2 | 1 1 | 27 | | -0.130615 |
|
||
| 3 3 | 1 1 | 34 | | -0.130615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.304004 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.304004 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.609689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9306
|
||
|
||
Printed all single excitations greater than 0.112903
|
||
|
||
Printed all double excitations greater than 0.165085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.0805 %
|
||
|
||
Double Excitation Contribution : 35.9195 %
|
||
|
||
||T1||/||T2|| : 1.3357
|
||
|
||
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 | 14 | | 0.790398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.206099 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.206099 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.432151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.160101
|
||
|
||
Printed all double excitations greater than 0.119866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.3949 %
|
||
|
||
Double Excitation Contribution : 27.6051 %
|
||
|
||
||T1||/||T2|| : 1.6194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.597802 |
|
||
| 3 3 | 1 1 | 34 | | -0.597802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.245408 |
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.137502 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.245408 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.137502 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.183565 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.183565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.170170
|
||
|
||
Printed all double excitations greater than 0.105081
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.6243941193 16.9906282781
|
||
2 0.7418531917 20.1868522254
|
||
3 0.7621618011 20.7394776010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.722591922839143
|
||
@@ 1 2 -108.605132850464173
|
||
@@ 1 3 -108.584824240974072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3432 % / 1.2281 %
|
||
|
||
||T1||/||T2|| : 7.9147
|
||
|
||
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 | 14 | | 0.962913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045854 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5292 % / 1.0640 %
|
||
|
||
||T1||/||T2|| : 7.8592
|
||
|
||
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 | 15 | | -0.527373 |
|
||
| 2 2 | 1 1 | 27 | | -0.451578 |
|
||
| 3 3 | 1 1 | 34 | | -0.451578 |
|
||
| 5 5 | 1 1 | 41 | | 0.498995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.028560 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.028560 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.046978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8106 % / 1.3138 %
|
||
|
||
||T1||/||T2|| : 6.7877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.577291 |
|
||
| 2 2 | 1 1 | 27 | | 0.500895 |
|
||
| 3 3 | 1 1 | 34 | | 0.500895 |
|
||
| 5 5 | 1 1 | 41 | | 0.365786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.072545 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.036138 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.036138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
|
||
Printed all double excitations greater than 0.029151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4887571368 13.2997582359
|
||
2 0.6861170464 18.6701945631
|
||
3 0.7471951109 20.3322132426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.858228905274231
|
||
@@ 2 2 -108.660868995694827
|
||
@@ 2 3 -108.599790931213192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5195 %
|
||
|
||
Double Excitation Contribution : 17.4805 %
|
||
|
||
||T1||/||T2|| : 2.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.894229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.293830 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.149677 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.140522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.181680
|
||
|
||
Printed all double excitations greater than 0.083619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4240 %
|
||
|
||
Double Excitation Contribution : 4.5760 %
|
||
|
||
||T1||/||T2|| : 4.5665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.973846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068904 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046324 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.047219 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045471 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.044507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195370
|
||
|
||
Printed all double excitations greater than 0.042783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.1460 %
|
||
|
||
Double Excitation Contribution : 40.8540 %
|
||
|
||
||T1||/||T2|| : 1.2032
|
||
|
||
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 | 8 | | -0.722853 |
|
||
| 6 5 | 1 1 | 31 | | 0.238504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.409431 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.395777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.153813
|
||
|
||
Printed all double excitations greater than 0.127834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.4058809156 11.0445815390
|
||
2 0.6605055524 17.9732703599
|
||
3 0.6754145233 18.3789640940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.941105126475264
|
||
@@ 2 2 -108.686480489686616
|
||
@@ 2 3 -108.671571518833801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2348 % / 2.0272 %
|
||
|
||
||T1||/||T2|| : 6.5733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.970222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043641 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.032133 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.082035 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.044114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2601 % / 1.0219 %
|
||
|
||
||T1||/||T2|| : 8.7751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.976642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023590 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.026955 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.024216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5224 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0340 % / 63.4437 %
|
||
|
||
||T1||/||T2|| : 0.5700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.206998 |
|
||
| 2 1 | 1 2 | 8 | | 0.430101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.516479 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.329774 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.549568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.099040
|
||
|
||
|
||
Printed all double excitations greater than 0.173756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4887571368 13.2997582359
|
||
2 0.6861170464 18.6701945631
|
||
3 0.7471951109 20.3322132426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.858228905274231
|
||
@@ 3 2 -108.660868995694827
|
||
@@ 3 3 -108.599790931213192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5195 %
|
||
|
||
Double Excitation Contribution : 17.4805 %
|
||
|
||
||T1||/||T2|| : 2.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.894229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.149677 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.293830 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.140522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.181680
|
||
|
||
Printed all double excitations greater than 0.083619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4240 %
|
||
|
||
Double Excitation Contribution : 4.5760 %
|
||
|
||
||T1||/||T2|| : 4.5665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.973846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068904 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046324 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.047219 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045471 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.044507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195370
|
||
|
||
Printed all double excitations greater than 0.042783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.1460 %
|
||
|
||
Double Excitation Contribution : 40.8540 %
|
||
|
||
||T1||/||T2|| : 1.2032
|
||
|
||
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 | 8 | | -0.722853 |
|
||
| 7 5 | 1 1 | 31 | | 0.238504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.409431 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.395777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.153813
|
||
|
||
Printed all double excitations greater than 0.127834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.4058809156 11.0445815390
|
||
2 0.6605055524 17.9732703599
|
||
3 0.6754145233 18.3789640940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.941105126475264
|
||
@@ 3 2 -108.686480489686616
|
||
@@ 3 3 -108.671571518833801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2348 % / 2.0272 %
|
||
|
||
||T1||/||T2|| : 6.5733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.970222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.082035 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043641 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.032133 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.044114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2601 % / 1.0219 %
|
||
|
||
||T1||/||T2|| : 8.7751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.976642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023590 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.026955 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.024216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5224 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0340 % / 63.4437 %
|
||
|
||
||T1||/||T2|| : 0.5700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.206998 |
|
||
| 3 1 | 1 2 | 8 | | 0.430101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.516479 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.329774 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.549568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.099040
|
||
|
||
|
||
Printed all double excitations greater than 0.173756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.7585915219 20.6423253616
|
||
2 0.7656670130 20.8348592683
|
||
3 0.7773148411 21.1518127927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.588394520185290
|
||
@@ 4 2 -108.581319029091276
|
||
@@ 4 3 -108.569671201036115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3864 %
|
||
|
||
Double Excitation Contribution : 39.6136 %
|
||
|
||
||T1||/||T2|| : 1.2347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.545976 |
|
||
| 3 2 | 1 1 | 7 | | 0.545976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.335306 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.258318 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.189946 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.258192 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.190071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.155417
|
||
|
||
Printed all double excitations greater than 0.125879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7310 %
|
||
|
||
Double Excitation Contribution : 86.2690 %
|
||
|
||
||T1||/||T2|| : 0.3990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.255659 |
|
||
| 3 2 | 1 1 | 7 | | 0.255659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.328199 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.812916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.074111
|
||
|
||
Printed all double excitations greater than 0.185762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3634 %
|
||
|
||
Double Excitation Contribution : 16.6366 %
|
||
|
||
||T1||/||T2|| : 2.2385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.643695 |
|
||
| 3 2 | 1 1 | 7 | | 0.643694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.165962 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.165955 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.165961 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.165955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.182607
|
||
|
||
Printed all double excitations greater than 0.081576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.6636616005 18.0591507962
|
||
2 0.7199287235 19.5902570977
|
||
3 0.7392567196 20.1161986275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.683324441629679
|
||
@@ 4 2 -108.627057318660704
|
||
@@ 4 3 -108.607729322491920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0943 % / 97.5397 %
|
||
|
||
||T1||/||T2|| : 0.1557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.106653 |
|
||
| 3 2 | 1 1 | 7 | | -0.106653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488664 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.457021 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488664 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.457021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.030764
|
||
|
||
|
||
Printed all double excitations greater than 0.197620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.1672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2609 % / 82.5720 %
|
||
|
||
||T1||/||T2|| : 0.4552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.289845 |
|
||
| 3 2 | 1 1 | 7 | | -0.289845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.479887 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.386857 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479887 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.386857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.082867
|
||
|
||
|
||
Printed all double excitations greater than 0.182025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7413 % / 97.9080 %
|
||
|
||
||T1||/||T2|| : 0.1170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.081034 |
|
||
| 3 2 | 1 1 | 7 | | -0.081034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.335747 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.892009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.023244
|
||
|
||
|
||
Printed all double excitations greater than 0.198645
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3442032963 9.3662481423
|
||
2 0.5486516747 14.9295715164
|
||
3 0.6767713385 18.4158849135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.002782745801568
|
||
@@ 5 2 -108.798334367461678
|
||
@@ 5 3 -108.670214703639985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3222 %
|
||
|
||
Double Excitation Contribution : 3.6778 %
|
||
|
||
||T1||/||T2|| : 5.1176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.685338 |
|
||
| 7 3 | 1 1 | 37 | | -0.685338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.044115 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.044115 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057047 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044440 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057047 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.044440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4837 %
|
||
|
||
Double Excitation Contribution : 3.5163 %
|
||
|
||
||T1||/||T2|| : 5.2382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.212214 |
|
||
| 5 1 | 2 2 | 16 | | 0.198798 |
|
||
| 6 2 | 1 1 | 29 | | 0.641085 |
|
||
| 7 3 | 1 1 | 37 | | 0.641085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043465 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.047019 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043465 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.047019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.196452
|
||
|
||
Printed all double excitations greater than 0.037503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0248 %
|
||
|
||
Double Excitation Contribution : 5.9752 %
|
||
|
||
||T1||/||T2|| : 3.9668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.951012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058590 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.067888 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084380 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193933
|
||
|
||
Printed all double excitations greater than 0.048889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2364428706 6.4339377959
|
||
2 0.2845771263 7.7437375206
|
||
3 0.6420794168 17.4718697026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.110543171504332
|
||
@@ 5 2 -109.062408915832464
|
||
@@ 5 3 -108.704906625362540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.4234 %
|
||
|
||
||T1||/||T2|| : 13.1085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.687907 |
|
||
| 7 3 | 1 1 | 37 | | 0.687907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004014 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004014 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003335 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004088 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004368 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004368 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003335 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004088 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007027 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003168 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005381 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003423 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003563 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003124 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005197 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003951 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004958 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009779 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003423 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003563 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003124 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005197 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003951 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004958 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004599 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007027 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011015 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003481 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008547 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003093 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004288 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009779 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005381 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003168 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003927 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004011 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003927 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004011 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003752 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003525 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005136 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003345 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007221 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003081 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007221 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010823 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003686 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010823 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003686 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003098 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004938 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003625 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004474 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004901 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004648 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005197 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003130 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004093 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011292 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010336 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004231 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003476 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003877 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008560 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011292 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003130 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007833 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004093 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003280 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004994 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003752 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003525 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005136 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010823 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004901 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007221 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003081 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003686 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003345 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010823 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003686 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004938 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003625 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003098 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004474 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007221 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003130 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011292 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004093 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004648 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005197 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003130 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007833 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004093 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010336 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003476 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003877 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008560 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011292 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004231 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003280 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004994 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003423 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003423 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004599 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011015 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003481 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008547 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003093 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199421
|
||
|
||
|
||
Printed all double excitations greater than 0.003043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.5330 %
|
||
|
||
||T1||/||T2|| : 12.5550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.691292 |
|
||
| 7 3 | 1 1 | 37 | | 0.691292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004167 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004167 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003326 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004128 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004425 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004425 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003326 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004128 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007999 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014873 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004592 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003827 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003696 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011747 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004024 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005215 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005127 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003196 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003922 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003396 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005095 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004075 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004852 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009478 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003460 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003504 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003396 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005095 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004075 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004852 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003922 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003460 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003504 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004676 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.007999 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004156 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014873 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004592 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003827 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011747 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004024 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005215 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009478 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005127 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003696 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003196 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003514 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003754 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003514 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003754 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003871 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003567 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005087 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003393 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007037 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011081 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003758 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004366 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003347 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004790 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003783 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004576 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003264 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004886 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004589 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005086 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003801 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004049 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005090 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011131 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003831 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010794 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004301 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004082 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003187 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004058 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008866 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003355 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004070 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004931 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003871 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003567 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005087 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004366 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003264 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004886 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007037 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003393 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011081 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003758 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004790 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003783 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003347 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004576 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003355 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004070 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004589 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004082 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005086 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005090 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003801 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003831 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004049 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010794 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003187 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004058 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008866 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011131 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004301 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004931 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004843 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006226 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003220 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004011 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005393 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004927 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004450 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006894 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003321 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004843 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006226 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003220 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004011 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004676 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005393 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004156 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003321 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004927 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004450 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.003176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 1.5151 %
|
||
|
||
||T1||/||T2|| : 7.3436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.957363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041992 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041992 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.032800 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.027325 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.032800 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.027325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.198171
|
||
|
||
|
||
Printed all double excitations greater than 0.026986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3170234695 8.6266474332
|
||
2 0.7181978179 19.5431567616
|
||
3 0.8488916540 23.0995169506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.029962572577574
|
||
@@ 6 2 -108.628788224216265
|
||
@@ 6 3 -108.498094388080702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1284 %
|
||
|
||
Double Excitation Contribution : 5.8716 %
|
||
|
||
||T1||/||T2|| : 4.0039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.142529 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.088425 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.194040
|
||
|
||
Printed all double excitations greater than 0.048463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3704 %
|
||
|
||
Double Excitation Contribution : 5.6296 %
|
||
|
||
||T1||/||T2|| : 4.0943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.954318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.074178 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | 0.049675 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.049241 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.067573 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.051811 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.057662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.194289
|
||
|
||
Printed all double excitations greater than 0.047453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.7010 %
|
||
|
||
Double Excitation Contribution : 47.2990 %
|
||
|
||
||T1||/||T2|| : 1.0556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.328032 |
|
||
| 6 1 | 1 1 | 1 | | -0.565876 |
|
||
| 6 1 | 2 2 | 10 | | -0.256546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.497951 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.161970 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.364207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.145191
|
||
|
||
Printed all double excitations greater than 0.137549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2690385417 7.3209111260
|
||
2 0.6948987672 18.9091573407
|
||
3 0.8197802836 22.3073562644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.077947500394458
|
||
@@ 6 2 -108.652087274935951
|
||
@@ 6 3 -108.527205758528453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.0494 %
|
||
|
||
||T1||/||T2|| : 8.7490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.977068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031731 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051261 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 1.2254 %
|
||
|
||
||T1||/||T2|| : 8.2535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.950886 |
|
||
| 5 2 | 3 1 | 19 | | -0.232124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.038345 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.025493 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.034064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198548
|
||
|
||
|
||
Printed all double excitations greater than 0.024056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.2100 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7061 % / 50.0839 %
|
||
|
||
||T1||/||T2|| : 0.8546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.412319 |
|
||
| 6 1 | 1 1 | 1 | | -0.473998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.399715 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.261008 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.518895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
|
||
Printed all single excitations greater than 0.129938
|
||
|
||
|
||
Printed all double excitations greater than 0.152039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3170234695 8.6266474332
|
||
2 0.7181978179 19.5431567616
|
||
3 0.8488916540 23.0995169506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.029962572577560
|
||
@@ 7 2 -108.628788224216265
|
||
@@ 7 3 -108.498094388080702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1284 %
|
||
|
||
Double Excitation Contribution : 5.8716 %
|
||
|
||
||T1||/||T2|| : 4.0039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.088425 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.142529 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.194040
|
||
|
||
Printed all double excitations greater than 0.048463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3704 %
|
||
|
||
Double Excitation Contribution : 5.6296 %
|
||
|
||
||T1||/||T2|| : 4.0943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.954318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | 0.049675 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.049241 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.074178 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.051811 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.067573 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.057662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.194289
|
||
|
||
Printed all double excitations greater than 0.047453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.7010 %
|
||
|
||
Double Excitation Contribution : 47.2990 %
|
||
|
||
||T1||/||T2|| : 1.0556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.328032 |
|
||
| 7 1 | 1 1 | 1 | | -0.565876 |
|
||
| 7 1 | 2 2 | 10 | | -0.256546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.161970 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.497951 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.364207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.145191
|
||
|
||
Printed all double excitations greater than 0.137549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2690385417 7.3209111253
|
||
2 0.6948987672 18.9091573407
|
||
3 0.8197802835 22.3073562627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.077947500422951
|
||
@@ 7 2 -108.652087274936520
|
||
@@ 7 3 -108.527205758592189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.0494 %
|
||
|
||
||T1||/||T2|| : 8.7490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.977068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027779 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051261 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 1.2254 %
|
||
|
||
||T1||/||T2|| : 8.2535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.950886 |
|
||
| 5 3 | 3 1 | 22 | | -0.232124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.038345 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.025493 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.034064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198548
|
||
|
||
|
||
Printed all double excitations greater than 0.024056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.2100 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7061 % / 50.0839 %
|
||
|
||
||T1||/||T2|| : 0.8546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.412319 |
|
||
| 7 1 | 1 1 | 1 | | -0.473998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.261008 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.399715 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.518895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
|
||
Printed all single excitations greater than 0.129938
|
||
|
||
|
||
Printed all double excitations greater than 0.152039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3263901520 8.8815278273
|
||
2 0.3442033094 9.3662484974
|
||
3 0.9297589066 25.3000268311
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.020595890155263
|
||
@@ 8 2 -109.002782732754127
|
||
@@ 8 3 -108.417227135477305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4505 %
|
||
|
||
Double Excitation Contribution : 2.5495 %
|
||
|
||
||T1||/||T2|| : 6.1825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.687640 |
|
||
| 7 2 | 1 1 | 7 | | 0.687640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007712 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007712 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007972 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007972 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012316 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008229 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022218 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016765 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006442 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009569 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008516 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.015713 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023680 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008421 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009569 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008516 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013943 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014034 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011690 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007621 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011690 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007621 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014034 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007257 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012316 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008229 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.015713 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023680 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008421 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009569 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022218 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016765 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006442 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009569 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013943 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006675 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007257 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006675 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007567 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007427 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009912 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021789 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014278 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007308 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.021789 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007308 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009034 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007651 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009285 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014278 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007690 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007690 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008314 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008314 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022871 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010227 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010227 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008253 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022871 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008253 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010486 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007567 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007427 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009912 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014278 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014278 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.021789 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007308 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021789 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007308 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009034 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007651 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009285 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010227 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007690 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008314 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008253 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007690 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008314 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010227 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022871 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022871 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008253 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010486 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012316 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.020345 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009569 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.015392 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.013430 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009569 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006419 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017736 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008229 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007284 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013943 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010110 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009647 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010300 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012316 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.013430 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009569 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008229 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.020345 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009569 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007284 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013943 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010110 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009647 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010300 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017736 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.015392 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.197434
|
||
|
||
Printed all double excitations greater than 0.006387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3222 %
|
||
|
||
Double Excitation Contribution : 3.6778 %
|
||
|
||
||T1||/||T2|| : 5.1176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685337 |
|
||
| 7 2 | 1 1 | 7 | | 0.685337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057046 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.044441 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057046 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.044441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3035 %
|
||
|
||
Double Excitation Contribution : 11.6965 %
|
||
|
||
||T1||/||T2|| : 2.7477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.655071 |
|
||
| 7 2 | 2 1 | 8 | | 0.655113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.070938 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.095303 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.095307 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.070933 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.068792 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.068795 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.086806 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.099712 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.099708 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.086801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187940
|
||
|
||
Printed all double excitations greater than 0.068400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2845772522 7.7437409468
|
||
2 0.3190937664 8.6829830754
|
||
3 0.8368593060 22.7721001046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.062408789922998
|
||
@@ 8 2 -109.027892275756827
|
||
@@ 8 3 -108.510126736138787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.5330 %
|
||
|
||
||T1||/||T2|| : 12.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.691291 |
|
||
| 7 2 | 1 1 | 7 | | 0.691291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004167 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004167 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003326 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004128 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003326 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004128 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003396 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006650 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007469 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004424 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010828 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009440 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003559 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004424 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003696 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006596 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003500 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006596 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003500 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003696 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003754 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003396 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004676 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010828 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004155 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009440 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003559 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006650 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007469 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003515 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003754 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003515 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003871 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003567 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005087 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011082 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003267 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004885 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003758 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003393 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004366 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003347 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004788 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003783 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004578 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007036 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004589 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003832 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004082 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.010793 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004300 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003187 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004057 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005086 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003355 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011132 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005091 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004070 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004450 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008865 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003801 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004049 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004931 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003871 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003567 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005087 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003393 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007036 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004366 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011082 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003758 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004788 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003783 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003347 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004578 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003267 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004885 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004589 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005086 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005091 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003355 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003832 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004082 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003801 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.010793 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003187 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004057 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008865 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004070 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004450 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011132 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004049 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004300 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004931 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004843 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006227 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004041 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006939 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004731 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005900 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004926 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008469 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003221 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004012 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003694 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006894 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005096 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004075 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004853 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005129 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003196 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004843 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006227 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004676 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004155 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005900 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004926 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003221 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004012 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004041 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006939 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003694 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006894 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005096 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004075 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004853 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005129 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003196 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008469 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.003176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1197 % / 0.8989 %
|
||
|
||
||T1||/||T2|| : 9.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692750 |
|
||
| 7 2 | 1 1 | 7 | | -0.692750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.028708 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022411 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.028708 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6024 % / 95.7813 %
|
||
|
||
||T1||/||T2|| : 0.1937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.112019 |
|
||
| 8 1 | 1 2 | 4 | | -0.143374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.672908 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.672906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.038033
|
||
|
||
|
||
Printed all double excitations greater than 0.196350
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3469860421148780
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3715513636894343
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3687595328404001
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3695358733285019
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3696096868766148
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3696221685115830
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3696313797079398
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3696346079596822
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3696350372413946
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3696351611236111
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3696351895690384
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3696352104735467
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3696352112290811
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.369635211229
|
||
Final 2-norm of the CC vector function: 4.94527473D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9601885302
|
||
|
||
Total RSTAR energy: -109.3469860421
|
||
|
||
Total CC3 energy: -109.3696352112
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.758591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5740314712 15.6201909111
|
||
2 0.6483670119 17.6429638695
|
||
3 0.6561158865 17.8538214739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.795603740041685
|
||
@@ 1 2 -108.721268199342816
|
||
@@ 1 3 -108.713519324725141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2361 %
|
||
|
||
Double Excitation Contribution : 97.7639 %
|
||
|
||
||T1||/||T2|| : 0.1512
|
||
|
||
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 | 14 | | 0.076386 |
|
||
| 2 2 | 1 1 | 27 | | -0.079150 |
|
||
| 3 3 | 1 1 | 34 | | -0.079150 |
|
||
| 5 5 | 1 1 | 41 | | -0.039772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358296 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358296 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9233
|
||
|
||
Printed all single excitations greater than 0.029907
|
||
|
||
Printed all double excitations greater than 0.197751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8291 %
|
||
|
||
Double Excitation Contribution : 99.1709 %
|
||
|
||
||T1||/||T2|| : 0.0914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 16 | | 0.075341 |
|
||
| 2 2 | 1 1 | 27 | | -0.026703 |
|
||
| 3 3 | 1 1 | 34 | | 0.026703 |
|
||
| 5 5 | 4 1 | 44 | | 0.024320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629818 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8950
|
||
|
||
Printed all single excitations greater than 0.018211
|
||
|
||
Printed all double excitations greater than 0.199169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9714 %
|
||
|
||
Double Excitation Contribution : 22.0286 %
|
||
|
||
||T1||/||T2|| : 1.8814
|
||
|
||
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 | 14 | | 0.875439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.105245 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.105245 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.229409 |
|
||
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.095189 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.229409 |
|
||
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.095189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.176603
|
||
|
||
Printed all double excitations greater than 0.093869
|
||
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= 0.656116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576835 15.696481
|
||
2 0.652493 17.755251
|
||
3 0.657105 17.880739
|
||
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= 0.657105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576810 15.695812
|
||
2 0.652454 17.754178
|
||
3 0.657101 17.880638
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.712533836841274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2848 %
|
||
|
||
Double Excitation Contribution : 97.7152 %
|
||
|
||
||T1||/||T2|| : 0.1529
|
||
|
||
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 | 14 | | 0.077090 |
|
||
| 2 2 | 1 1 | 27 | | -0.079995 |
|
||
| 3 3 | 1 1 | 34 | | -0.079995 |
|
||
| 5 5 | 1 1 | 41 | | -0.040459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358292 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358292 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9231
|
||
|
||
Printed all single excitations greater than 0.030231
|
||
|
||
Printed all double excitations greater than 0.197702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8634 %
|
||
|
||
Double Excitation Contribution : 99.1366 %
|
||
|
||
||T1||/||T2|| : 0.0933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 16 | | 0.076252 |
|
||
| 2 2 | 1 1 | 27 | | -0.028254 |
|
||
| 3 3 | 1 1 | 34 | | 0.028254 |
|
||
| 5 5 | 4 1 | 44 | | 0.024874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629090 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8942
|
||
|
||
Printed all single excitations greater than 0.018584
|
||
|
||
Printed all double excitations greater than 0.199135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8464 %
|
||
|
||
Double Excitation Contribution : 19.1536 %
|
||
|
||
||T1||/||T2|| : 2.0545
|
||
|
||
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 | 14 | | 0.891408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106219 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106219 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.202770 |
|
||
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.088159 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.202770 |
|
||
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.088159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.179829
|
||
|
||
Printed all double excitations greater than 0.087530
|
||
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= 0.652454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576926 15.698954
|
||
2 0.652632 17.759011
|
||
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= 0.652632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576922 15.698834
|
||
2 0.652625 17.758834
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.717010044608600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2848 %
|
||
|
||
Double Excitation Contribution : 97.7152 %
|
||
|
||
||T1||/||T2|| : 0.1529
|
||
|
||
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 | 14 | | 0.077090 |
|
||
| 2 2 | 1 1 | 27 | | -0.079995 |
|
||
| 3 3 | 1 1 | 34 | | -0.079995 |
|
||
| 5 5 | 1 1 | 41 | | -0.040459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358292 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358292 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9231
|
||
|
||
Printed all single excitations greater than 0.030231
|
||
|
||
Printed all double excitations greater than 0.197702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8639 %
|
||
|
||
Double Excitation Contribution : 99.1361 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 16 | | 0.076280 |
|
||
| 2 2 | 1 1 | 27 | | -0.028256 |
|
||
| 3 3 | 1 1 | 34 | | 0.028256 |
|
||
| 5 5 | 4 1 | 44 | | 0.024882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629064 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8941
|
||
|
||
Printed all single excitations greater than 0.018589
|
||
|
||
Printed all double excitations greater than 0.199134
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578880 15.752127
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578834 15.750863
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.790801625730239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3255 %
|
||
|
||
Double Excitation Contribution : 97.6745 %
|
||
|
||
||T1||/||T2|| : 0.1543
|
||
|
||
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 | 14 | | 0.077742 |
|
||
| 2 2 | 1 1 | 27 | | -0.080664 |
|
||
| 3 3 | 1 1 | 34 | | -0.080664 |
|
||
| 5 5 | 1 1 | 41 | | -0.041006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358304 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358304 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.757896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9230
|
||
|
||
Printed all single excitations greater than 0.030499
|
||
|
||
Printed all double excitations greater than 0.197661
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.762162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6186850215 16.8352758248
|
||
2 0.7272818980 19.7903471550
|
||
3 0.7458885082 20.2966587748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.750950189734567
|
||
@@ 1 2 -108.642353313243746
|
||
@@ 1 3 -108.623746703013538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4335 % / 1.5946 %
|
||
|
||
||T1||/||T2|| : 6.9504
|
||
|
||
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 | 14 | | 0.959609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028534 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028534 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052918 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8438 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5084 % / 1.6478 %
|
||
|
||
||T1||/||T2|| : 2.5692
|
||
|
||
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 | 15 | | -0.301432 |
|
||
| 2 2 | 1 1 | 27 | | -0.560423 |
|
||
| 3 3 | 1 1 | 34 | | -0.560423 |
|
||
| 5 5 | 1 1 | 41 | | 0.329862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.321730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.186380
|
||
|
||
|
||
Printed all double excitations greater than 0.072543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5406 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2369 % / 2.2226 %
|
||
|
||
||T1||/||T2|| : 3.0938
|
||
|
||
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 | 15 | | -0.726710 |
|
||
| 5 5 | 1 1 | 41 | | 0.586665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.254607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.190306
|
||
|
||
|
||
Printed all double excitations greater than 0.061512
|
||
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= 0.745889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618718 16.836161
|
||
2 0.727501 19.796305
|
||
3 0.746049 20.301039
|
||
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= 0.746049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618718 16.836165
|
||
2 0.727500 19.796285
|
||
3 0.746049 20.301026
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.623586213066901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4329 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 6.9549
|
||
|
||
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 | 14 | | 0.959645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028512 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028512 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052876 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197964
|
||
|
||
|
||
Printed all double excitations greater than 0.028464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2093 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1581 % / 1.6327 %
|
||
|
||
||T1||/||T2|| : 2.6112
|
||
|
||
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 | 15 | | -0.304476 |
|
||
| 2 2 | 1 1 | 27 | | -0.560411 |
|
||
| 3 3 | 1 1 | 34 | | -0.560411 |
|
||
| 5 5 | 1 1 | 41 | | 0.332325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.316609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.186772
|
||
|
||
|
||
Printed all double excitations greater than 0.071528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5843 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1962 % / 2.2195 %
|
||
|
||
||T1||/||T2|| : 3.1017
|
||
|
||
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 | 15 | | -0.726628 |
|
||
| 5 5 | 1 1 | 41 | | 0.585541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.253857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.190352
|
||
|
||
|
||
Printed all double excitations greater than 0.061370
|
||
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= 0.727500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618762 16.837360
|
||
2 0.727744 19.802908
|
||
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= 0.727744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618762 16.837364
|
||
2 0.727743 19.802885
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.641892555215776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4321 % / 1.5899 %
|
||
|
||
||T1||/||T2|| : 6.9610
|
||
|
||
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 | 14 | | 0.959686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028487 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028487 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052818 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197968
|
||
|
||
|
||
Printed all double excitations greater than 0.028440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6071 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7758 % / 1.6171 %
|
||
|
||
||T1||/||T2|| : 2.6588
|
||
|
||
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 | 15 | | -0.307772 |
|
||
| 2 2 | 1 1 | 27 | | -0.560333 |
|
||
| 3 3 | 1 1 | 34 | | -0.560333 |
|
||
| 5 5 | 1 1 | 41 | | 0.335170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.310923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.187197
|
||
|
||
|
||
Printed all double excitations greater than 0.070407
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619014 16.844236
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619014 16.844240
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.750620779593390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4280 % / 1.5724 %
|
||
|
||
||T1||/||T2|| : 6.9993
|
||
|
||
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 | 14 | | 0.959896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052448 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.197990
|
||
|
||
|
||
Printed all double excitations greater than 0.028287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.747195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4720228643 12.8443955166
|
||
2 0.6511683141 17.7191911802
|
||
3 0.6724815832 18.2991547333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.897612346921605
|
||
@@ 2 2 -108.718466897134320
|
||
@@ 2 3 -108.697153628077132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.5980 %
|
||
|
||
Double Excitation Contribution : 31.4020 %
|
||
|
||
||T1||/||T2|| : 1.4780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.813908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.409407 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200460 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.224050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.165648
|
||
|
||
Printed all double excitations greater than 0.112075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7870 %
|
||
|
||
Double Excitation Contribution : 77.2130 %
|
||
|
||
||T1||/||T2|| : 0.5432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.117654 |
|
||
| 2 1 | 1 2 | 8 | | -0.116158 |
|
||
| 6 5 | 1 1 | 31 | | 0.439605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.444476 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.247327 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.660458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.095471
|
||
|
||
Printed all double excitations greater than 0.175742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5212 %
|
||
|
||
Double Excitation Contribution : 8.4788 %
|
||
|
||
||T1||/||T2|| : 3.2854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.954040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.079218 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.152584 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.063695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058237
|
||
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= 0.672482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472695 12.862696
|
||
2 0.653708 17.788300
|
||
3 0.673123 18.316619
|
||
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= 0.673123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472690 12.862536
|
||
2 0.653690 17.787822
|
||
3 0.673119 18.316488
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.696516641328188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.1315 %
|
||
|
||
Double Excitation Contribution : 30.8685 %
|
||
|
||
||T1||/||T2|| : 1.4965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.817138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.405553 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.198724 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.221296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.166291
|
||
|
||
Printed all double excitations greater than 0.111119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7170 %
|
||
|
||
Double Excitation Contribution : 77.2830 %
|
||
|
||
||T1||/||T2|| : 0.5422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.130765 |
|
||
| 2 1 | 1 2 | 8 | | -0.119904 |
|
||
| 6 5 | 1 1 | 31 | | 0.434204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.449649 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.243360 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.658578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.095325
|
||
|
||
Printed all double excitations greater than 0.175822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7403 %
|
||
|
||
Double Excitation Contribution : 8.2597 %
|
||
|
||
||T1||/||T2|| : 3.3327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.955165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.079026 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.147665 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.067574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.191562
|
||
|
||
Printed all double excitations greater than 0.057479
|
||
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= 0.653690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472857 12.867083
|
||
2 0.654324 17.805056
|
||
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= 0.654324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472851 12.866927
|
||
2 0.654307 17.804594
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.715328395549648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.2584 %
|
||
|
||
Double Excitation Contribution : 30.7416 %
|
||
|
||
||T1||/||T2|| : 1.5010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.817903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.404647 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.198287 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.220626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.166443
|
||
|
||
Printed all double excitations greater than 0.110890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7194 %
|
||
|
||
Double Excitation Contribution : 77.2806 %
|
||
|
||
||T1||/||T2|| : 0.5422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.134492 |
|
||
| 2 1 | 1 2 | 8 | | -0.120854 |
|
||
| 6 5 | 1 1 | 31 | | 0.432864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.450841 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.242331 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.658036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.095330
|
||
|
||
Printed all double excitations greater than 0.175819
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474308 12.906582
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474297 12.906290
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.895337748907181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3745 %
|
||
|
||
Double Excitation Contribution : 29.6255 %
|
||
|
||
||T1||/||T2|| : 1.5413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.824615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.396422 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.194657 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.214740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.167779
|
||
|
||
Printed all double excitations greater than 0.108859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.675415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4023629805 10.9488536537
|
||
2 0.5725218431 15.5791118416
|
||
3 0.6274037857 17.0725254685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.967272230747810
|
||
@@ 2 2 -108.797113368115347
|
||
@@ 2 3 -108.742231425491866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2959 % / 3.3189 %
|
||
|
||
||T1||/||T2|| : 5.1638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.963384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049688 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038257 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.116320 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.071264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.196352
|
||
|
||
|
||
Printed all double excitations greater than 0.038025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6019 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1221 % / 75.2760 %
|
||
|
||
||T1||/||T2|| : 0.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.053135 |
|
||
| 2 1 | 1 2 | 8 | | 0.178118 |
|
||
| 2 1 | 2 2 | 9 | | -0.046629 |
|
||
| 6 5 | 1 1 | 31 | | 0.067195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574945 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.430033 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.582014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.042904
|
||
|
||
|
||
Printed all double excitations greater than 0.195344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0283 %
|
||
|
||
Double Excitation Contribution (+/-): 34.7090 % / 55.2626 %
|
||
|
||
||T1||/||T2|| : 0.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.130389 |
|
||
| 6 5 | 1 1 | 31 | | 0.278877 |
|
||
| 6 5 | 2 1 | 32 | | -0.064923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.567193 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.506852 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.498524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.063335
|
||
|
||
|
||
Printed all double excitations greater than 0.189707
|
||
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= 0.627404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402506 10.952737
|
||
2 0.574205 15.624901
|
||
3 0.629346 17.125383
|
||
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= 0.629346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402508 10.952793
|
||
2 0.574140 15.623157
|
||
3 0.629270 17.123308
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.740365191923843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2947 % / 3.2863 %
|
||
|
||
||T1||/||T2|| : 5.1889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.963565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049521 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038148 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.115563 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.070676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
|
||
Printed all double excitations greater than 0.037847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6836 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9564 % / 75.3601 %
|
||
|
||
||T1||/||T2|| : 0.2217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.054556 |
|
||
| 2 1 | 1 2 | 8 | | 0.179952 |
|
||
| 2 1 | 2 2 | 9 | | -0.046703 |
|
||
| 6 5 | 1 1 | 31 | | 0.067036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574576 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.428187 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.043283
|
||
|
||
|
||
Printed all double excitations greater than 0.195260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1113 %
|
||
|
||
Double Excitation Contribution (+/-): 34.7275 % / 55.1612 %
|
||
|
||
||T1||/||T2|| : 0.3354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.139561 |
|
||
| 6 5 | 1 1 | 31 | | 0.275800 |
|
||
| 6 5 | 2 1 | 32 | | -0.064710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.567249 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.507953 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.496371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.063597
|
||
|
||
|
||
Printed all double excitations greater than 0.189619
|
||
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= 0.574140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402662 10.956996
|
||
2 0.576004 15.673870
|
||
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= 0.576004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402665 10.957083
|
||
2 0.575945 15.672264
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.793690086069688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2936 % / 3.2509 %
|
||
|
||
||T1||/||T2|| : 5.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.963760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049352 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038041 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.114726 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.070016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.196424
|
||
|
||
|
||
Printed all double excitations greater than 0.037653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7743 %
|
||
|
||
Double Excitation Contribution (+/-): 19.7739 % / 75.4518 %
|
||
|
||
||T1||/||T2|| : 0.2239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.056209 |
|
||
| 2 1 | 1 2 | 8 | | 0.181957 |
|
||
| 2 1 | 2 2 | 9 | | -0.046812 |
|
||
| 6 5 | 1 1 | 31 | | 0.066792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574263 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.426148 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.584742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
|
||
Printed all single excitations greater than 0.043700
|
||
|
||
|
||
Printed all double excitations greater than 0.195167
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403142 10.970051
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403143 10.970069
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.966492572285645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 3.1510 %
|
||
|
||
||T1||/||T2|| : 5.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.048829 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.037724 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.112361 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.068150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.196529
|
||
|
||
|
||
Printed all double excitations greater than 0.037101
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.747195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4720228643 12.8443955166
|
||
2 0.6511683141 17.7191911802
|
||
3 0.6724815832 18.2991547333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.897612346921605
|
||
@@ 3 2 -108.718466897134320
|
||
@@ 3 3 -108.697153628077132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.5980 %
|
||
|
||
Double Excitation Contribution : 31.4020 %
|
||
|
||
||T1||/||T2|| : 1.4780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.813908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200460 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.409407 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.224050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.165648
|
||
|
||
Printed all double excitations greater than 0.112075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7870 %
|
||
|
||
Double Excitation Contribution : 77.2130 %
|
||
|
||
||T1||/||T2|| : 0.5432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.117654 |
|
||
| 3 1 | 1 2 | 8 | | -0.116158 |
|
||
| 7 5 | 1 1 | 31 | | 0.439605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.444476 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.660458 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.247327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.095471
|
||
|
||
Printed all double excitations greater than 0.175742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5212 %
|
||
|
||
Double Excitation Contribution : 8.4788 %
|
||
|
||
||T1||/||T2|| : 3.2854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.954040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.079218 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.063695 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.152584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058237
|
||
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= 0.672482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472695 12.862696
|
||
2 0.653708 17.788300
|
||
3 0.673123 18.316619
|
||
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= 0.673123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472690 12.862536
|
||
2 0.653690 17.787822
|
||
3 0.673119 18.316488
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.696516641328188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.1315 %
|
||
|
||
Double Excitation Contribution : 30.8685 %
|
||
|
||
||T1||/||T2|| : 1.4965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.817138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.198724 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.405553 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.221296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.166291
|
||
|
||
Printed all double excitations greater than 0.111119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7170 %
|
||
|
||
Double Excitation Contribution : 77.2830 %
|
||
|
||
||T1||/||T2|| : 0.5422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.130765 |
|
||
| 3 1 | 1 2 | 8 | | -0.119904 |
|
||
| 7 5 | 1 1 | 31 | | 0.434204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.449649 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.658578 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.243360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.095325
|
||
|
||
Printed all double excitations greater than 0.175822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7403 %
|
||
|
||
Double Excitation Contribution : 8.2597 %
|
||
|
||
||T1||/||T2|| : 3.3327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.955165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.079026 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.067574 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.147665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.191562
|
||
|
||
Printed all double excitations greater than 0.057479
|
||
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= 0.653690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472857 12.867083
|
||
2 0.654324 17.805056
|
||
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= 0.654324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472851 12.866927
|
||
2 0.654307 17.804594
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.715328395549648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.2584 %
|
||
|
||
Double Excitation Contribution : 30.7416 %
|
||
|
||
||T1||/||T2|| : 1.5010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.817903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.198287 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.404647 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.220626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.166443
|
||
|
||
Printed all double excitations greater than 0.110890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7194 %
|
||
|
||
Double Excitation Contribution : 77.2806 %
|
||
|
||
||T1||/||T2|| : 0.5422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.134492 |
|
||
| 3 1 | 1 2 | 8 | | -0.120854 |
|
||
| 7 5 | 1 1 | 31 | | 0.432864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.450841 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.658036 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.242331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.095330
|
||
|
||
Printed all double excitations greater than 0.175819
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474308 12.906582
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474297 12.906290
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.895337748907181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3745 %
|
||
|
||
Double Excitation Contribution : 29.6255 %
|
||
|
||
||T1||/||T2|| : 1.5413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.824615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.194657 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.396422 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.214740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.167779
|
||
|
||
Printed all double excitations greater than 0.108859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.675415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4023629805 10.9488536537
|
||
2 0.5725218431 15.5791118416
|
||
3 0.6274037857 17.0725254685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.967272230747810
|
||
@@ 3 2 -108.797113368115333
|
||
@@ 3 3 -108.742231425491852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2959 % / 3.3189 %
|
||
|
||
||T1||/||T2|| : 5.1638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.963384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.116320 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049688 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038257 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.071264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.196352
|
||
|
||
|
||
Printed all double excitations greater than 0.038025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6019 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1221 % / 75.2760 %
|
||
|
||
||T1||/||T2|| : 0.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.053135 |
|
||
| 3 1 | 1 2 | 8 | | 0.178118 |
|
||
| 3 1 | 2 2 | 9 | | -0.046629 |
|
||
| 7 5 | 1 1 | 31 | | 0.067195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574945 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.430033 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.582014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.042904
|
||
|
||
|
||
Printed all double excitations greater than 0.195344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0283 %
|
||
|
||
Double Excitation Contribution (+/-): 34.7090 % / 55.2626 %
|
||
|
||
||T1||/||T2|| : 0.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.130389 |
|
||
| 7 5 | 1 1 | 31 | | 0.278877 |
|
||
| 7 5 | 2 1 | 32 | | -0.064923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.506852 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.567193 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.498524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.063335
|
||
|
||
|
||
Printed all double excitations greater than 0.189707
|
||
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= 0.627404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402506 10.952737
|
||
2 0.574205 15.624901
|
||
3 0.629346 17.125383
|
||
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= 0.629346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402508 10.952793
|
||
2 0.574140 15.623157
|
||
3 0.629270 17.123308
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.740365191923843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2947 % / 3.2863 %
|
||
|
||
||T1||/||T2|| : 5.1889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.963565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.115563 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049521 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038148 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.070676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
|
||
Printed all double excitations greater than 0.037847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6836 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9564 % / 75.3601 %
|
||
|
||
||T1||/||T2|| : 0.2217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.054556 |
|
||
| 3 1 | 1 2 | 8 | | 0.179952 |
|
||
| 3 1 | 2 2 | 9 | | -0.046703 |
|
||
| 7 5 | 1 1 | 31 | | 0.067036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574576 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.428187 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.043283
|
||
|
||
|
||
Printed all double excitations greater than 0.195260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1113 %
|
||
|
||
Double Excitation Contribution (+/-): 34.7275 % / 55.1612 %
|
||
|
||
||T1||/||T2|| : 0.3354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.139561 |
|
||
| 7 5 | 1 1 | 31 | | 0.275800 |
|
||
| 7 5 | 2 1 | 32 | | -0.064710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.507953 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.567249 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.496371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.063597
|
||
|
||
|
||
Printed all double excitations greater than 0.189619
|
||
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= 0.574140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402662 10.956996
|
||
2 0.576004 15.673870
|
||
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= 0.576004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402665 10.957083
|
||
2 0.575945 15.672264
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.793690086069688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2936 % / 3.2509 %
|
||
|
||
||T1||/||T2|| : 5.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.963760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.114726 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049352 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038041 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.070016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.196424
|
||
|
||
|
||
Printed all double excitations greater than 0.037653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7743 %
|
||
|
||
Double Excitation Contribution (+/-): 19.7739 % / 75.4518 %
|
||
|
||
||T1||/||T2|| : 0.2239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.056209 |
|
||
| 3 1 | 1 2 | 8 | | 0.181957 |
|
||
| 3 1 | 2 2 | 9 | | -0.046812 |
|
||
| 7 5 | 1 1 | 31 | | 0.066792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574263 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.426148 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.584742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
|
||
Printed all single excitations greater than 0.043700
|
||
|
||
|
||
Printed all double excitations greater than 0.195167
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403142 10.970051
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403143 10.970069
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.966492572285645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 3.1510 %
|
||
|
||
||T1||/||T2|| : 5.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.112361 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.048829 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037724 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.068150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.196529
|
||
|
||
|
||
Printed all double excitations greater than 0.037101
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.777315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6460931725 17.5810895535
|
||
2 0.6475761208 17.6214426276
|
||
3 0.7158769727 19.4800033509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.723542038686602
|
||
@@ 4 2 -108.722059090456028
|
||
@@ 4 3 -108.653758238540789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0205 %
|
||
|
||
Double Excitation Contribution : 99.9795 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.010134 |
|
||
| 3 2 | 5 1 | 11 | | 0.010134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482852 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482847 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482846 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.002866
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4361 %
|
||
|
||
Double Excitation Contribution : 99.5639 %
|
||
|
||
||T1||/||T2|| : 0.0662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.019230 |
|
||
| 3 2 | 1 1 | 7 | | -0.019230 |
|
||
| 4 1 | 1 2 | 4 | | -0.054728 |
|
||
| 8 5 | 1 1 | 21 | | 0.017620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.265235 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.917044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.013207
|
||
|
||
Printed all double excitations greater than 0.199563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5423 %
|
||
|
||
Double Excitation Contribution : 92.4577 %
|
||
|
||
||T1||/||T2|| : 0.2856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.191363 |
|
||
| 3 2 | 1 1 | 7 | | 0.191363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.587699 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.284253 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.587700 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.284253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.054926
|
||
|
||
Printed all double excitations greater than 0.192310
|
||
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= 0.715877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647650 17.623455
|
||
2 0.650129 17.690915
|
||
3 0.717520 19.524707
|
||
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= 0.717520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647609 17.622340
|
||
2 0.650063 17.689103
|
||
3 0.717478 19.523575
|
||
|
||
Converged root to diff. 0.000042 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.652157014540677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0206 %
|
||
|
||
Double Excitation Contribution : 99.9794 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.010145 |
|
||
| 3 2 | 5 1 | 11 | | 0.010145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482802 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482801 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482801 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.002870
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4469 %
|
||
|
||
Double Excitation Contribution : 99.5531 %
|
||
|
||
||T1||/||T2|| : 0.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.019891 |
|
||
| 3 2 | 1 1 | 7 | | -0.019891 |
|
||
| 4 1 | 1 2 | 4 | | -0.055139 |
|
||
| 8 5 | 1 1 | 21 | | 0.017877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.268305 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.916539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.013370
|
||
|
||
Printed all double excitations greater than 0.199553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3032 %
|
||
|
||
Double Excitation Contribution : 89.6968 %
|
||
|
||
||T1||/||T2|| : 0.3389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.223789 |
|
||
| 3 2 | 1 1 | 7 | | 0.223789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.599062 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.233645 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.599062 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.233645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.064197
|
||
|
||
Printed all double excitations greater than 0.189417
|
||
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= 0.650063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649255 17.667130
|
||
2 0.652723 17.761507
|
||
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= 0.652723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649191 17.665393
|
||
2 0.652621 17.758710
|
||
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= 0.652621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649194 17.665461
|
||
2 0.652625 17.758817
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.717010661283439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0206 %
|
||
|
||
Double Excitation Contribution : 99.9794 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.010155 |
|
||
| 3 2 | 5 1 | 11 | | 0.010155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482751 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482751 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482750 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.002872
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4589 %
|
||
|
||
Double Excitation Contribution : 99.5411 %
|
||
|
||
||T1||/||T2|| : 0.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.020666 |
|
||
| 3 2 | 1 1 | 7 | | -0.020666 |
|
||
| 4 1 | 1 2 | 4 | | -0.055548 |
|
||
| 8 5 | 1 1 | 21 | | 0.018128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.271271 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.916047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.013548
|
||
|
||
Printed all double excitations greater than 0.199541
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649276 17.667697
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.720359278112582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0206 %
|
||
|
||
Double Excitation Contribution : 99.9794 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.010155 |
|
||
| 3 2 | 5 1 | 11 | | 0.010155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482751 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482751 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482750 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.002872
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.739257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5781837645 15.7331805588
|
||
2 0.6174058142 16.8004668224
|
||
3 0.6373740346 17.3438297422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.791451446766331
|
||
@@ 4 2 -108.752229397075880
|
||
@@ 4 3 -108.732261176583293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 99.0760 %
|
||
|
||
||T1||/||T2|| : 0.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.062230 |
|
||
| 3 2 | 1 1 | 7 | | -0.062230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489336 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465338 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489336 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.018344
|
||
|
||
|
||
Printed all double excitations greater than 0.199157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4909 % / 98.8006 %
|
||
|
||
||T1||/||T2|| : 0.0845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.058520 |
|
||
| 3 2 | 1 1 | 7 | | 0.058520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.762763 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.266276 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.291047 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.266276 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.291047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.016834
|
||
|
||
|
||
Printed all double excitations greater than 0.199290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3944 % / 96.3057 %
|
||
|
||
||T1||/||T2|| : 0.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.124554 |
|
||
| 3 2 | 1 1 | 7 | | -0.124554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.230492 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.419618 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.440923 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.371518 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.440923 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.371518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.036332
|
||
|
||
|
||
Printed all double excitations greater than 0.196672
|
||
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= 0.637374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580836 15.805344
|
||
2 0.621624 16.915258
|
||
3 0.640212 17.421059
|
||
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= 0.640212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580764 15.803403
|
||
2 0.621512 16.912201
|
||
3 0.640137 17.419025
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.729497793813820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0827 % / 99.0556 %
|
||
|
||
||T1||/||T2|| : 0.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.063031 |
|
||
| 3 2 | 1 1 | 7 | | -0.063031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489222 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465187 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489222 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.018565
|
||
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4851 % / 98.7261 %
|
||
|
||
||T1||/||T2|| : 0.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.061728 |
|
||
| 3 2 | 1 1 | 7 | | 0.061728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.752358 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.274431 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.295972 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.274431 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.295972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.017764
|
||
|
||
|
||
Printed all double excitations greater than 0.199210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3971 % / 96.1877 %
|
||
|
||
||T1||/||T2|| : 0.1880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.126804 |
|
||
| 3 2 | 1 1 | 7 | | -0.126804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.231299 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.428250 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.438731 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.368067 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.438731 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.368067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.036961
|
||
|
||
|
||
Printed all double excitations greater than 0.196555
|
||
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= 0.621512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581232 15.816139
|
||
2 0.622250 16.932272
|
||
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= 0.622250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581214 15.815639
|
||
2 0.622221 16.931498
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.747414075445519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 99.0544 %
|
||
|
||
||T1||/||T2|| : 0.0933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.063077 |
|
||
| 3 2 | 1 1 | 7 | | -0.063077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489215 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465171 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489215 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.018578
|
||
|
||
|
||
Printed all double excitations greater than 0.199135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4838 % / 98.7111 %
|
||
|
||
||T1||/||T2|| : 0.0901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.062355 |
|
||
| 3 2 | 1 1 | 7 | | 0.062355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.750390 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.275908 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.296940 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.275908 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.296940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.017945
|
||
|
||
|
||
Printed all double excitations greater than 0.199193
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582228 15.843238
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.582228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582204 15.842567
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.787431559669983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 99.0447 %
|
||
|
||
||T1||/||T2|| : 0.0938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.063454 |
|
||
| 3 2 | 1 1 | 7 | | -0.063454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489182 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465090 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489182 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.018682
|
||
|
||
|
||
Printed all double excitations greater than 0.199126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3355110247 9.1297194003
|
||
2 0.5120615340 13.9339031419
|
||
3 0.6704166882 18.2429660842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.034124186511420
|
||
@@ 5 2 -108.857573677187844
|
||
@@ 5 3 -108.699218522998052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8985 %
|
||
|
||
Double Excitation Contribution : 4.1015 %
|
||
|
||
||T1||/||T2|| : 4.8355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.684874 |
|
||
| 7 3 | 1 1 | 37 | | -0.684874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.069957 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049434 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.069957 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195856
|
||
|
||
Printed all double excitations greater than 0.040504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1564 %
|
||
|
||
Double Excitation Contribution : 3.8436 %
|
||
|
||
||T1||/||T2|| : 5.0018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.653686 |
|
||
| 7 3 | 1 1 | 37 | | 0.653686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053284 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051899 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053284 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
Printed all double excitations greater than 0.039210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1842 %
|
||
|
||
Double Excitation Contribution : 7.8158 %
|
||
|
||
||T1||/||T2|| : 3.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.941956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067920 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.076679 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099066 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099066 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057197 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.192025
|
||
|
||
Printed all double excitations greater than 0.055913
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335568 9.131268
|
||
2 0.512206 13.937846
|
||
3 0.670433 18.243415
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.699202013002179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8993 %
|
||
|
||
Double Excitation Contribution : 4.1007 %
|
||
|
||
||T1||/||T2|| : 4.8359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.684874 |
|
||
| 7 3 | 1 1 | 37 | | -0.684874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.069934 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049420 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.069934 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195856
|
||
|
||
Printed all double excitations greater than 0.040500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1567 %
|
||
|
||
Double Excitation Contribution : 3.8433 %
|
||
|
||
||T1||/||T2|| : 5.0019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.653658 |
|
||
| 7 3 | 1 1 | 37 | | 0.653658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053267 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051894 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053267 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
Printed all double excitations greater than 0.039209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1884 %
|
||
|
||
Double Excitation Contribution : 7.8116 %
|
||
|
||
||T1||/||T2|| : 3.4353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.941983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067895 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.076655 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099032 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099032 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057189 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.192030
|
||
|
||
Printed all double excitations greater than 0.055899
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.336886 9.167147
|
||
2 0.515500 14.027459
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.336862 9.166479
|
||
2 0.515441 14.025859
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.854194362827613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9291 %
|
||
|
||
Double Excitation Contribution : 4.0709 %
|
||
|
||
||T1||/||T2|| : 4.8543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.684927 |
|
||
| 7 3 | 1 1 | 37 | | -0.684927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040653 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040653 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.068974 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049165 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.068974 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1643 %
|
||
|
||
Double Excitation Contribution : 3.8357 %
|
||
|
||
||T1||/||T2|| : 5.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.652796 |
|
||
| 7 3 | 1 1 | 37 | | 0.652796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052582 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051721 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052582 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.196127
|
||
|
||
Printed all double excitations greater than 0.039170
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338154 9.201642
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338146 9.201415
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.031489415880813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9575 %
|
||
|
||
Double Excitation Contribution : 4.0425 %
|
||
|
||
||T1||/||T2|| : 4.8721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.684981 |
|
||
| 7 3 | 1 1 | 37 | | -0.684981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040897 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040897 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.068068 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048923 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.068068 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.048923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2363544566 6.4315319276
|
||
2 0.2812731447 7.6538316086
|
||
3 0.6350100314 17.2795019424
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.133280754653043
|
||
@@ 5 2 -109.088362066519252
|
||
@@ 5 3 -108.734625179799309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 0.4822 %
|
||
|
||
||T1||/||T2|| : 12.4258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.689035 |
|
||
| 7 3 | 1 1 | 37 | | 0.689035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004044 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004044 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004169 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004513 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004513 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004169 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008966 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003745 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005634 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003574 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004403 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003408 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005647 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004224 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005287 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011669 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003574 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004403 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003408 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005647 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004224 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005287 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008966 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010584 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009119 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004566 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011669 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005634 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003745 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003901 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003951 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003901 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003951 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003896 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003684 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005360 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003661 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007730 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007730 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011489 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003781 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011489 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003781 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003283 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005524 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003999 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004561 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004701 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005303 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004182 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011907 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011667 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004660 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004014 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004525 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003253 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009521 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011907 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008116 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004182 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003288 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005183 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003896 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003684 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005360 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011489 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007730 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003781 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003661 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011489 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003781 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005524 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003999 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003283 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004561 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007730 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011907 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004182 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004701 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005303 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008116 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004182 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011667 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004014 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004525 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003253 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009521 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011907 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004660 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003288 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005183 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003574 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003574 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010584 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009119 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1106 % / 0.5708 %
|
||
|
||
||T1||/||T2|| : 12.0724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.692273 |
|
||
| 7 3 | 1 1 | 37 | | 0.692273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004079 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004079 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004131 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004496 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004496 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004131 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005903 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014071 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003846 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003557 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004339 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012270 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004005 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005433 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005366 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003937 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003497 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003412 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005487 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004337 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005149 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003572 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011325 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003733 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003752 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003497 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003412 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003572 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005487 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004337 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005149 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003937 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003733 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003752 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006526 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.005903 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004846 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014071 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003846 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003557 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012270 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004005 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005433 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011325 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005366 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004339 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003403 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003666 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003403 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003666 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003990 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003698 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005248 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003651 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007475 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011683 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003851 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004539 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003506 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005093 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004125 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004633 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003568 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005439 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004599 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005139 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003895 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004139 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005255 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011729 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003995 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012020 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004681 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004252 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003716 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004717 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003564 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009807 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003341 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004130 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005129 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003698 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005248 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004539 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003568 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005439 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007475 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003651 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003851 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005093 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004125 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004633 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003341 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004130 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004599 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004252 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005139 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005255 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003895 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003995 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004139 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012020 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003716 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004717 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003564 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009807 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011729 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004681 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005129 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005128 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006605 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003409 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004353 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005959 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004942 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004718 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007311 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003631 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005128 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006605 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003409 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004353 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006526 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005959 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004846 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003631 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004942 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004718 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3943 % / 2.4092 %
|
||
|
||
||T1||/||T2|| : 5.8881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.952140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048666 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048666 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.058309 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.058309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.197177
|
||
|
||
|
||
Printed all double excitations greater than 0.033487
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.635010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236378 6.432160
|
||
2 0.281313 7.654904
|
||
3 0.635005 17.279360
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.734630388635154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 0.4822 %
|
||
|
||
||T1||/||T2|| : 12.4258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.689034 |
|
||
| 7 3 | 1 1 | 37 | | 0.689034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004044 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004044 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004169 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004513 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004513 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004169 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008966 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003744 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005635 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003574 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004403 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003408 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005646 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004224 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005287 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011669 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003574 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004403 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003408 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005646 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004224 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005287 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008966 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010584 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009119 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004566 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011669 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005635 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003744 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003901 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003951 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003901 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003951 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003896 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003684 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005360 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003661 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007730 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007730 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011489 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003781 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011489 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003781 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003283 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005524 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003999 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004561 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004701 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005303 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004182 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011907 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011667 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004660 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004014 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004525 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003253 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009521 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011907 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008116 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004182 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003288 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005183 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003896 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003684 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005360 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011489 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007730 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003781 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003661 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011489 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003781 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005524 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003999 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003283 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004561 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007730 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011907 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004182 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004701 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005303 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008116 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004182 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011667 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004014 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004525 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003253 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009521 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011907 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004660 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003288 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005183 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003574 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003574 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010584 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009119 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1106 % / 0.5708 %
|
||
|
||
||T1||/||T2|| : 12.0724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.692273 |
|
||
| 7 3 | 1 1 | 37 | | 0.692273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004079 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004079 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004131 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004496 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004496 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004131 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005903 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014071 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003846 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003557 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004339 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012270 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004005 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005433 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005366 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003937 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003497 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003412 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005487 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004337 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005149 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003572 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011325 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003733 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003752 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003497 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003412 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003572 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005487 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004337 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005149 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003937 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003733 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003752 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006526 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.005903 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004846 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014071 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003846 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003557 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012270 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004005 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005433 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011325 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005366 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004339 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003403 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003666 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003403 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003666 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003990 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003698 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005248 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003651 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007475 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011683 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003851 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004539 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003506 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005093 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004125 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004633 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003568 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005439 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004599 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005139 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003895 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004139 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005255 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011729 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003995 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012020 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004681 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004252 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003716 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004717 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003564 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009807 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003341 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004130 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005129 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003698 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005248 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004539 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003568 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005439 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007475 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003651 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003851 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005093 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004125 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004633 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003341 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004130 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004599 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004252 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005139 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005255 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003895 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003995 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004139 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012020 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003716 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004717 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003564 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009807 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011729 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004681 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005129 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005128 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006605 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003409 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004353 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005959 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004942 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004718 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007311 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003631 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005128 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006605 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003409 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004353 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006526 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005959 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004846 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003631 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004942 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004718 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3943 % / 2.4092 %
|
||
|
||
||T1||/||T2|| : 5.8881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.952140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048666 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048666 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.058309 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.058309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.197177
|
||
|
||
|
||
Printed all double excitations greater than 0.033487
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.281313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237561 6.464353
|
||
2 0.283166 7.705342
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237556 6.464228
|
||
2 0.283158 7.705134
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.086476735125487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1604 % / 0.4774 %
|
||
|
||
||T1||/||T2|| : 12.4817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.688907 |
|
||
| 7 3 | 1 1 | 37 | | 0.688907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004052 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004052 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004166 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004506 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004506 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004166 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008830 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003358 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003680 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005610 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003564 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004286 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003375 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005600 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004187 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005245 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011538 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003564 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004286 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003375 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005600 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004187 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005245 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008830 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010611 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003358 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009031 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004540 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011538 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005610 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003680 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003913 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003966 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003913 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003966 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003889 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003675 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005349 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003633 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007689 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007689 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011444 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003776 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011444 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003776 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003271 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005476 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003965 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004553 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005494 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004703 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005302 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004178 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011865 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011530 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003932 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004456 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009436 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011865 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008092 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004178 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003299 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005174 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003889 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003675 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005349 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011444 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005494 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007689 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003776 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003633 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011444 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003776 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005476 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003965 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003271 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004553 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007689 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011865 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004178 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004703 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005302 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008092 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004178 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011530 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003932 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004456 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009436 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011865 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004621 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003299 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005174 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003564 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003564 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010611 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009031 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1093 % / 0.5677 %
|
||
|
||
||T1||/||T2|| : 12.1123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.692172 |
|
||
| 7 3 | 1 1 | 37 | | 0.692172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004090 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004090 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003295 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004137 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004497 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004497 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003295 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004137 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006062 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014205 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003928 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003600 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004273 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012188 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004009 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005415 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005332 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003933 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003488 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003325 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005444 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004300 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005104 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003513 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011189 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003711 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003738 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003488 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003325 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003513 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005444 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004300 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005104 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003933 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003711 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003738 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006377 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.006062 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004786 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014205 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003928 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003600 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012188 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004009 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005415 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011189 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005332 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004273 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003418 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003682 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003418 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003682 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003986 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003691 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005240 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003626 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007433 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011634 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003846 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004529 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003495 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005057 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004093 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004628 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003549 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005393 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004605 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005142 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003885 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004134 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005247 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011678 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003981 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011901 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004649 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004242 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003625 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004653 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003476 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009731 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003344 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004124 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005116 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003986 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003691 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005240 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004529 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003549 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005393 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007433 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003626 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011634 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003846 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005057 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004093 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003495 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004628 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003344 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004124 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004605 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004242 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005142 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005247 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003885 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003981 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004134 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011901 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003625 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004653 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003476 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009731 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011678 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004649 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005116 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005110 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006579 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003394 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004326 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005904 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004939 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004698 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007281 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003603 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005110 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006579 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003394 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004326 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006377 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005904 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004786 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003603 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004939 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004698 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003291
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.237556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237694 6.467973
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.237694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237693 6.467964
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.131941900422163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1602 % / 0.4768 %
|
||
|
||
||T1||/||T2|| : 12.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.688900 |
|
||
| 7 3 | 1 1 | 37 | | 0.688900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004051 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004051 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003377 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004165 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004506 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004506 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003377 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004165 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008813 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003354 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003677 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005605 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003562 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004276 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003371 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005594 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004181 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005239 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011521 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003562 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004276 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003371 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005594 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004181 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005239 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008813 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010612 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003354 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009015 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004535 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011521 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005605 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003677 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003912 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003968 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003912 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003968 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003887 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003674 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005347 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003630 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007685 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007685 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011437 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003776 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011437 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003776 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003269 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005470 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003962 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004551 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005489 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004703 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005301 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004177 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011860 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004618 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003926 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004451 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009429 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011860 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008086 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004177 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003301 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005172 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003887 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003674 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005347 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011437 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005489 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007685 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003776 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003630 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011437 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003776 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005470 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003962 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003269 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004551 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007685 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011860 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004177 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004703 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005301 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008086 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004177 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003926 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004451 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009429 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011860 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004618 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003301 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005172 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003562 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003562 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010612 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009015 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.003193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3129085636 8.5146751473
|
||
2 0.7031897162 19.1347655412
|
||
3 0.7769665364 21.1423349403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.056726647608386
|
||
@@ 6 2 -108.666445494984757
|
||
@@ 6 3 -108.592668674829000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3362 %
|
||
|
||
Double Excitation Contribution : 7.6638 %
|
||
|
||
||T1||/||T2|| : 3.4711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.947658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167896 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106012 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192183
|
||
|
||
Printed all double excitations greater than 0.055367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4086 %
|
||
|
||
Double Excitation Contribution : 8.5914 %
|
||
|
||
||T1||/||T2|| : 3.2618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.935964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.134356 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074419 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058649 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.079223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.191216
|
||
|
||
Printed all double excitations greater than 0.058622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3058 %
|
||
|
||
Double Excitation Contribution : 70.6942 %
|
||
|
||
||T1||/||T2|| : 0.6439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.167513 |
|
||
| 5 2 | 1 1 | 17 | | -0.174472 |
|
||
| 6 1 | 1 1 | 1 | | -0.452305 |
|
||
| 6 1 | 1 2 | 9 | | 0.125278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.594111 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.190996 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.488711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.108270
|
||
|
||
Printed all double excitations greater than 0.168160
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313144 8.521093
|
||
2 0.703812 19.151712
|
||
3 0.779281 21.205305
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.779281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313138 8.520916
|
||
2 0.703792 19.151151
|
||
3 0.779210 21.203382
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.590425219059000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3930 %
|
||
|
||
Double Excitation Contribution : 7.6070 %
|
||
|
||
||T1||/||T2|| : 3.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.947952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167133 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105464 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.192243
|
||
|
||
Printed all double excitations greater than 0.055161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5290 %
|
||
|
||
Double Excitation Contribution : 8.4710 %
|
||
|
||
||T1||/||T2|| : 3.2871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.936759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.131804 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074282 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058517 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.078826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.191342
|
||
|
||
Printed all double excitations greater than 0.058210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.6380 %
|
||
|
||
Double Excitation Contribution : 70.3620 %
|
||
|
||
||T1||/||T2|| : 0.6490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.169942 |
|
||
| 5 2 | 1 1 | 17 | | -0.171713 |
|
||
| 6 1 | 1 1 | 1 | | -0.455765 |
|
||
| 6 1 | 1 2 | 9 | | 0.124790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.592863 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.190276 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.487139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.108882
|
||
|
||
Printed all double excitations greater than 0.167764
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313379 8.527475
|
||
2 0.704405 19.167836
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313377 8.527429
|
||
2 0.704401 19.167715
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.665234614514816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4495 %
|
||
|
||
Double Excitation Contribution : 7.5505 %
|
||
|
||
||T1||/||T2|| : 3.4992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.948247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166363 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104924 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.192301
|
||
|
||
Printed all double excitations greater than 0.054956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6442 %
|
||
|
||
Double Excitation Contribution : 8.3558 %
|
||
|
||
||T1||/||T2|| : 3.3118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.937531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.129369 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074139 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058380 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.078337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.191462
|
||
|
||
Printed all double excitations greater than 0.057813
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314533 8.558877
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314530 8.558806
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.055104865245198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6881 %
|
||
|
||
Double Excitation Contribution : 7.3119 %
|
||
|
||
||T1||/||T2|| : 3.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163134 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.102608 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.192549
|
||
|
||
Printed all double excitations greater than 0.054081
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.819780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2653493498 7.2205231068
|
||
2 0.6815748997 18.5465964639
|
||
3 0.7240259080 19.7017471609
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.104285861447451
|
||
@@ 6 2 -108.688060311518271
|
||
@@ 6 3 -108.645609303215821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3001 % / 1.3158 %
|
||
|
||
||T1||/||T2|| : 7.8028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.975935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034710 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.061235 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032987 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3557 % / 2.2695 %
|
||
|
||
||T1||/||T2|| : 6.0903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.948465 |
|
||
| 5 2 | 3 1 | 19 | | -0.226633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.081972 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
|
||
Printed all double excitations greater than 0.032405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8314 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2834 % / 66.8852 %
|
||
|
||
||T1||/||T2|| : 0.4658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.196008 |
|
||
| 5 2 | 1 1 | 17 | | -0.212465 |
|
||
| 6 1 | 1 1 | 1 | | -0.280403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.491727 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.373002 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.589584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.084454
|
||
|
||
|
||
Printed all double excitations greater than 0.181294
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265695 7.229916
|
||
2 0.682369 18.568201
|
||
3 0.727380 19.793027
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265689 7.229768
|
||
2 0.682350 18.567684
|
||
3 0.727271 19.790040
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265689 7.229773
|
||
2 0.682350 18.567701
|
||
3 0.727274 19.790132
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.642361230997679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 1.3055 %
|
||
|
||
||T1||/||T2|| : 7.8333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.975991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034597 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060883 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032802 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3435 % / 2.1882 %
|
||
|
||
||T1||/||T2|| : 6.2048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.948823 |
|
||
| 5 2 | 3 1 | 19 | | -0.226734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.078777 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197452
|
||
|
||
|
||
Printed all double excitations greater than 0.031822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6732 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1323 % / 67.1945 %
|
||
|
||
||T1||/||T2|| : 0.4633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.199977 |
|
||
| 5 2 | 1 1 | 17 | | -0.197538 |
|
||
| 6 1 | 1 1 | 1 | | -0.285658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.491906 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.370986 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.591905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.084079
|
||
|
||
|
||
Printed all double excitations greater than 0.181468
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265839 7.233848
|
||
2 0.682694 18.577049
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265839 7.233834
|
||
2 0.682692 18.577002
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.686942946321963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2971 % / 1.3016 %
|
||
|
||
||T1||/||T2|| : 7.8456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.976015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034554 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060752 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032715 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3388 % / 2.1549 %
|
||
|
||
||T1||/||T2|| : 6.2530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.948991 |
|
||
| 5 2 | 3 1 | 19 | | -0.226687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.077447 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197491
|
||
|
||
|
||
Printed all double excitations greater than 0.031583
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267123 7.268796
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267122 7.268756
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.102513341450816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 1.2659 %
|
||
|
||
||T1||/||T2|| : 7.9553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.976214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034135 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059507 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032025 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3129085636 8.5146751473
|
||
2 0.7031897162 19.1347655412
|
||
3 0.7769665364 21.1423349403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.056726647608386
|
||
@@ 7 2 -108.666445494984771
|
||
@@ 7 3 -108.592668674829000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3362 %
|
||
|
||
Double Excitation Contribution : 7.6638 %
|
||
|
||
||T1||/||T2|| : 3.4711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.947658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106012 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167896 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192183
|
||
|
||
Printed all double excitations greater than 0.055367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4086 %
|
||
|
||
Double Excitation Contribution : 8.5914 %
|
||
|
||
||T1||/||T2|| : 3.2618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.935964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.134356 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058649 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074419 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.079223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.191216
|
||
|
||
Printed all double excitations greater than 0.058622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3058 %
|
||
|
||
Double Excitation Contribution : 70.6942 %
|
||
|
||
||T1||/||T2|| : 0.6439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.167513 |
|
||
| 5 3 | 1 1 | 20 | | -0.174472 |
|
||
| 7 1 | 1 1 | 1 | | -0.452305 |
|
||
| 7 1 | 1 2 | 9 | | 0.125278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.190996 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.594111 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.488711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.108270
|
||
|
||
Printed all double excitations greater than 0.168160
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313144 8.521093
|
||
2 0.703812 19.151712
|
||
3 0.779281 21.205305
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.779281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313138 8.520916
|
||
2 0.703792 19.151151
|
||
3 0.779210 21.203382
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.590425219059000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3930 %
|
||
|
||
Double Excitation Contribution : 7.6070 %
|
||
|
||
||T1||/||T2|| : 3.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.947952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105464 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167133 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.192243
|
||
|
||
Printed all double excitations greater than 0.055161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5290 %
|
||
|
||
Double Excitation Contribution : 8.4710 %
|
||
|
||
||T1||/||T2|| : 3.2871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.936759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.131804 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058517 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074282 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.078826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.191342
|
||
|
||
Printed all double excitations greater than 0.058210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.6380 %
|
||
|
||
Double Excitation Contribution : 70.3620 %
|
||
|
||
||T1||/||T2|| : 0.6490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.169942 |
|
||
| 5 3 | 1 1 | 20 | | -0.171713 |
|
||
| 7 1 | 1 1 | 1 | | -0.455765 |
|
||
| 7 1 | 1 2 | 9 | | 0.124790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.190276 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.592863 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.487139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.108882
|
||
|
||
Printed all double excitations greater than 0.167764
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313379 8.527475
|
||
2 0.704405 19.167836
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313377 8.527429
|
||
2 0.704401 19.167715
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.665234614514816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4495 %
|
||
|
||
Double Excitation Contribution : 7.5505 %
|
||
|
||
||T1||/||T2|| : 3.4992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.948247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104924 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166363 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.192301
|
||
|
||
Printed all double excitations greater than 0.054956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6442 %
|
||
|
||
Double Excitation Contribution : 8.3558 %
|
||
|
||
||T1||/||T2|| : 3.3118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.937531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.129369 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058380 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074139 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.078337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.191462
|
||
|
||
Printed all double excitations greater than 0.057813
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314533 8.558877
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314530 8.558806
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.055104865245198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6881 %
|
||
|
||
Double Excitation Contribution : 7.3119 %
|
||
|
||
||T1||/||T2|| : 3.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.102608 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163134 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.192549
|
||
|
||
Printed all double excitations greater than 0.054081
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.819780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2653493498 7.2205231068
|
||
2 0.6815748997 18.5465964639
|
||
3 0.7240259080 19.7017471610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.104285861447281
|
||
@@ 7 2 -108.688060311517773
|
||
@@ 7 3 -108.645609303213590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3001 % / 1.3158 %
|
||
|
||
||T1||/||T2|| : 7.8028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.975935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032987 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.061235 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034710 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3557 % / 2.2695 %
|
||
|
||
||T1||/||T2|| : 6.0903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.948465 |
|
||
| 5 3 | 3 1 | 22 | | -0.226633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.081972 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
|
||
Printed all double excitations greater than 0.032405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8314 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2834 % / 66.8852 %
|
||
|
||
||T1||/||T2|| : 0.4658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.196008 |
|
||
| 5 3 | 1 1 | 20 | | -0.212465 |
|
||
| 7 1 | 1 1 | 1 | | -0.280403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.373002 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.491727 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.589584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.084454
|
||
|
||
|
||
Printed all double excitations greater than 0.181294
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265695 7.229916
|
||
2 0.682369 18.568201
|
||
3 0.727380 19.793027
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265689 7.229768
|
||
2 0.682350 18.567684
|
||
3 0.727271 19.790040
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265689 7.229773
|
||
2 0.682350 18.567701
|
||
3 0.727274 19.790132
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.642361230997579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 1.3055 %
|
||
|
||
||T1||/||T2|| : 7.8333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.975991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032802 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060883 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034597 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3435 % / 2.1882 %
|
||
|
||
||T1||/||T2|| : 6.2048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.948823 |
|
||
| 5 3 | 3 1 | 22 | | -0.226734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.078777 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197452
|
||
|
||
|
||
Printed all double excitations greater than 0.031822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6732 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1323 % / 67.1945 %
|
||
|
||
||T1||/||T2|| : 0.4633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.199977 |
|
||
| 5 3 | 1 1 | 20 | | -0.197538 |
|
||
| 7 1 | 1 1 | 1 | | -0.285658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.370986 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.491906 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.591905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.084079
|
||
|
||
|
||
Printed all double excitations greater than 0.181468
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265839 7.233848
|
||
2 0.682694 18.577049
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265839 7.233834
|
||
2 0.682692 18.577002
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.686942946322034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2971 % / 1.3016 %
|
||
|
||
||T1||/||T2|| : 7.8456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.976015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032715 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060752 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034554 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3388 % / 2.1549 %
|
||
|
||
||T1||/||T2|| : 6.2530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.948991 |
|
||
| 5 3 | 3 1 | 22 | | -0.226687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.077447 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197491
|
||
|
||
|
||
Printed all double excitations greater than 0.031583
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267123 7.268796
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267122 7.268756
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.102513341450816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 1.2659 %
|
||
|
||
||T1||/||T2|| : 7.9553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.976214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032025 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059507 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034135 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3170797950 8.6281801262
|
||
2 0.3329240275 9.0593236238
|
||
3 0.9119307209 24.8148972187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.052555416258585
|
||
@@ 8 2 -109.036711183773519
|
||
@@ 8 3 -108.457704490351645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3860 %
|
||
|
||
Double Excitation Contribution : 2.6140 %
|
||
|
||
||T1||/||T2|| : 6.1037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.688588 |
|
||
| 7 2 | 1 1 | 7 | | 0.688588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007438 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007438 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007857 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007857 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012892 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008813 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020590 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015403 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009601 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008519 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014581 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023139 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007781 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009601 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008519 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014598 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014131 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011907 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007567 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011907 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007567 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014131 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006943 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012892 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008813 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014581 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023139 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007781 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009601 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020590 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015403 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009601 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014598 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006943 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007800 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007600 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010280 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022812 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015132 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007454 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022812 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007454 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009777 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008465 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009501 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015132 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007956 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007956 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008561 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008561 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023881 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008410 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023881 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008410 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010842 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007800 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007600 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010280 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015132 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015132 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022812 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007454 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022812 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007454 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009777 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008465 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009501 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007956 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008561 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008410 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007956 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008561 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023881 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023881 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008410 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010842 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012892 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018927 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009601 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016295 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008591 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011191 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009601 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006679 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018518 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008813 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009004 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014598 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010947 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010283 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010698 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012892 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011191 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009601 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008591 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008813 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018927 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009601 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009004 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014598 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010947 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010283 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010698 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018518 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016295 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197369
|
||
|
||
Printed all double excitations greater than 0.006467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8396 %
|
||
|
||
Double Excitation Contribution : 4.1604 %
|
||
|
||
||T1||/||T2|| : 4.7996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.684764 |
|
||
| 7 2 | 1 1 | 7 | | 0.684764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071941 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049884 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071941 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195795
|
||
|
||
Printed all double excitations greater than 0.040794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7098 %
|
||
|
||
Double Excitation Contribution : 19.2902 %
|
||
|
||
||T1||/||T2|| : 2.0455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.627712 |
|
||
| 7 2 | 2 1 | 8 | | 0.627731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111193 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111196 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.122953 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.122956 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.105308 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.103533 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.123327 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.123325 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.103529 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.105305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.179677
|
||
|
||
Printed all double excitations greater than 0.087841
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.911931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317265 8.633210
|
||
2 0.333129 9.064903
|
||
3 0.912128 24.820275
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.912128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317263 8.633157
|
||
2 0.333127 9.064844
|
||
3 0.912126 24.820220
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.457508875564514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3858 %
|
||
|
||
Double Excitation Contribution : 2.6142 %
|
||
|
||
||T1||/||T2|| : 6.1035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.688582 |
|
||
| 7 2 | 1 1 | 7 | | 0.688582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007859 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007859 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012891 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008811 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020602 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015425 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009600 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008521 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014590 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023156 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007790 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009600 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008521 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014596 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014129 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011905 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007570 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011905 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007570 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014129 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006948 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012891 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008811 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014590 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023156 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007790 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009600 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020602 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015425 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009600 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014596 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006948 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007799 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007599 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010279 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022808 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015130 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007453 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022808 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007453 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009773 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008461 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009501 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015130 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007954 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007954 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008560 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008560 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023878 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008410 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023878 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008410 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010840 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007799 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007599 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010279 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015130 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015130 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022808 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007453 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022808 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007453 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009773 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008461 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009501 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007954 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008560 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008410 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007954 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008560 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023878 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023878 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008410 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010840 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012891 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018946 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009600 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016286 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008582 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011214 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009600 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006678 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018509 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008811 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008995 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014596 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010940 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010276 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010694 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012891 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011214 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009600 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008582 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008811 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018946 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009600 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008995 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014596 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010940 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010276 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010694 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018509 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016286 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197368
|
||
|
||
Printed all double excitations greater than 0.006467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8442 %
|
||
|
||
Double Excitation Contribution : 4.1558 %
|
||
|
||
||T1||/||T2|| : 4.8024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.684773 |
|
||
| 7 2 | 1 1 | 7 | | 0.684772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071787 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049848 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071787 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8201 %
|
||
|
||
Double Excitation Contribution : 19.1799 %
|
||
|
||
||T1||/||T2|| : 2.0527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.628114 |
|
||
| 7 2 | 2 1 | 8 | | 0.628128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111121 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111123 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.122205 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.122207 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.105195 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.103002 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.123227 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.123225 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.102999 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.105193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.179800
|
||
|
||
Printed all double excitations greater than 0.087590
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321838 8.757645
|
||
2 0.338179 9.202331
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321808 8.756845
|
||
2 0.338147 9.201444
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.031488341954457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3858 %
|
||
|
||
Double Excitation Contribution : 2.6142 %
|
||
|
||
||T1||/||T2|| : 6.1035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.688375 |
|
||
| 7 2 | 1 1 | 7 | | 0.688375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007486 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007486 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007900 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007900 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012826 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008734 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020977 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015900 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009578 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008546 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014864 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023490 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007970 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009578 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008546 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014518 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014133 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011879 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007624 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011879 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007624 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014133 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007019 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012826 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008734 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014864 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023490 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007970 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009578 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020977 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015900 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009578 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014518 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007019 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007781 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007587 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010250 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022699 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015019 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007445 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022699 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007445 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009657 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008334 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009466 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015019 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007923 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007923 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008554 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008554 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023770 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008399 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023770 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008399 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010806 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007781 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007587 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010250 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015019 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015019 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022699 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007445 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022699 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007445 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009657 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008334 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009466 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007923 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008554 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008399 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007923 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008554 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023770 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023770 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008399 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010806 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012826 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019369 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009578 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016074 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008294 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011779 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009578 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018328 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008734 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008684 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014518 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010761 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010122 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010596 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012826 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011779 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009578 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008294 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008734 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019369 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009578 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008684 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014518 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010761 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010122 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010596 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018328 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016074 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197368
|
||
|
||
Printed all double excitations greater than 0.006467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9580 %
|
||
|
||
Double Excitation Contribution : 4.0420 %
|
||
|
||
||T1||/||T2|| : 4.8724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.684981 |
|
||
| 7 2 | 1 1 | 7 | | 0.684981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068050 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.048921 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068050 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.048921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321903 8.759425
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.047732256916149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3858 %
|
||
|
||
Double Excitation Contribution : 2.6142 %
|
||
|
||
||T1||/||T2|| : 6.1035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.688375 |
|
||
| 7 2 | 1 1 | 7 | | 0.688375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007486 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007486 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007900 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007900 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012826 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008734 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020977 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015900 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009578 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008546 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014864 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023490 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007970 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009578 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008546 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014518 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014133 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011879 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007624 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011879 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007624 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014133 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007019 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012826 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008734 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014864 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023490 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007970 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009578 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020977 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015900 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009578 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014518 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007019 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007781 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007587 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010250 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022699 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015019 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007445 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022699 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007445 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009657 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008334 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009466 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015019 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007923 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007923 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008554 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008554 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023770 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008399 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023770 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008399 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010806 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007781 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007587 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010250 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015019 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015019 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022699 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007445 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022699 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007445 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009657 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008334 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009466 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007923 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008554 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008399 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007923 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008554 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023770 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023770 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008399 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010806 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012826 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019369 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009578 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016074 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008294 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011779 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009578 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018328 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008734 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008684 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014518 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010761 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010122 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010596 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012826 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011779 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009578 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008294 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008734 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019369 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009578 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008684 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014518 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010761 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010122 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010596 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018328 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016074 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197368
|
||
|
||
Printed all double excitations greater than 0.006467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.836859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2799709130 7.6183960819
|
||
2 0.3093951320 8.4190698094
|
||
3 0.7318999906 19.9160118465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.089664298205392
|
||
@@ 8 2 -109.060240079235967
|
||
@@ 8 3 -108.637735220666485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.5727 %
|
||
|
||
||T1||/||T2|| : 12.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692346 |
|
||
| 7 2 | 1 1 | 7 | | 0.692346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004071 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004071 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004126 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004126 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003501 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006079 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006998 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004493 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011113 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009365 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003430 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004493 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003690 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006956 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003525 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006956 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003525 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003690 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003655 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003501 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006624 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011113 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004885 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009365 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003430 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006079 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006998 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003394 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003655 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003394 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003992 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003702 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005253 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011712 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003587 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005471 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003854 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003666 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004545 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003512 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005113 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004146 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004637 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007502 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004593 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.004003 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004256 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.012098 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004701 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003776 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004757 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005136 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003338 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011759 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005258 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004134 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004729 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003621 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009853 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003900 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004143 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005135 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003992 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003702 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005253 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003666 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007502 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004545 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011712 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003854 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005113 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004146 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003512 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004637 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003587 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005471 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004593 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005136 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005258 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003338 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.004003 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004256 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003900 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.012098 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003776 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004757 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003621 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009853 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004134 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004729 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011759 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004143 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004701 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005135 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005139 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006621 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006296 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006371 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004978 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003476 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003614 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005199 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004944 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009012 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003419 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004370 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004382 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007328 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003315 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005519 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004361 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005176 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005388 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005139 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006621 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006624 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004885 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005199 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004944 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003476 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003614 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003419 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004370 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006296 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006371 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004382 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007328 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003315 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005519 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004361 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005176 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005388 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009012 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 1.0711 %
|
||
|
||
||T1||/||T2|| : 9.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.693183 |
|
||
| 7 2 | 1 1 | 7 | | -0.693183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036669 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025316 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036669 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6659 % / 97.1626 %
|
||
|
||
||T1||/||T2|| : 0.1490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.079421 |
|
||
| 8 1 | 1 2 | 4 | | -0.118322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.677340 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.677340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.029472
|
||
|
||
|
||
Printed all double excitations greater than 0.197817
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.731900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280703 7.638311
|
||
2 0.310368 8.445553
|
||
3 0.735226 20.006515
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280682 7.637758
|
||
2 0.310344 8.444880
|
||
3 0.735128 20.003844
|
||
|
||
Converged root to diff. 0.000098 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.634507435257703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1110 % / 0.5717 %
|
||
|
||
||T1||/||T2|| : 12.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692305 |
|
||
| 7 2 | 1 1 | 7 | | 0.692305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004075 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004075 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004129 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004129 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003498 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006100 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007033 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004494 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011107 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009386 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003439 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004494 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003690 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006945 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003528 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006945 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003528 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003690 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003662 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003498 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006570 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011107 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004862 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009386 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003439 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006100 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007033 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003400 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003662 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003400 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003992 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003700 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005250 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011694 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003580 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005455 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003852 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003657 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004542 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003508 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005101 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004134 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004635 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007485 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004596 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003999 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004254 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.012053 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004690 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003740 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004732 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005138 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003339 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011741 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005257 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004131 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004722 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003586 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009825 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003897 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004141 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005132 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003992 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003700 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005250 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003657 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007485 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004542 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011694 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003852 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005101 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004134 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003508 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004635 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003580 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005455 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004596 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005138 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005257 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003339 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003999 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004254 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003897 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.012053 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003740 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004732 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003586 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009825 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004131 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004722 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011741 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004141 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004690 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005132 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005133 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006612 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006229 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006404 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004962 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003447 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003593 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005234 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004943 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008985 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003412 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004360 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004357 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007318 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005505 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004350 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005160 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005375 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005133 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006612 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006570 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004862 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005234 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004943 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003447 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003593 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003412 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004360 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006229 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006404 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004357 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007318 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005505 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004350 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005160 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005375 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008985 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 1.0624 %
|
||
|
||
||T1||/||T2|| : 9.0759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.693171 |
|
||
| 7 2 | 1 1 | 7 | | -0.693171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036215 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025212 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036215 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6611 % / 97.1339 %
|
||
|
||
||T1||/||T2|| : 0.1502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.080379 |
|
||
| 8 1 | 1 2 | 4 | | -0.119057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.677190 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.677190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.029699
|
||
|
||
|
||
Printed all double excitations greater than 0.197783
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283037 7.701827
|
||
2 0.313464 8.529781
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283024 7.701468
|
||
2 0.313448 8.529346
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.056187495131823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 12.1097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692177 |
|
||
| 7 2 | 1 1 | 7 | | 0.692177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004089 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004089 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003295 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004136 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003295 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004136 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003489 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006164 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007124 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004496 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011091 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009434 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003464 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004496 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003689 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006907 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003535 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006907 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003535 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003689 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003680 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003489 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006388 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011091 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004791 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009434 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003464 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006164 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007124 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003416 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003680 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003416 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003986 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005240 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011638 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003551 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005395 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003847 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003629 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004530 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003496 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005060 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004095 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004629 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007435 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004604 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003983 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004243 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.011908 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004651 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003631 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004657 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005142 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003344 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011681 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005249 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004124 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004699 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003483 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009737 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003886 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004134 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005117 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003986 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005240 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003629 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007435 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004530 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011638 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003847 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005060 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004095 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003496 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004629 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003551 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005395 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004604 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005142 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005249 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003344 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003983 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004243 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003886 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.011908 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003631 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004657 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003483 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009737 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004124 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004699 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011681 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004134 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004651 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005117 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005112 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006581 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006016 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006494 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004905 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003329 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003517 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004939 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008896 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003396 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004328 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004277 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007284 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005444 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004304 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005108 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005334 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005112 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006581 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006388 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004791 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004939 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003329 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003517 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003396 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004328 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006016 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006494 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004277 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007284 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005444 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004304 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005108 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005334 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008896 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1352 % / 1.0346 %
|
||
|
||
||T1||/||T2|| : 9.1917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.693146 |
|
||
| 7 2 | 1 1 | 7 | | -0.693146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.034823 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.024863 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.034823 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.024863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021631
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283151 7.704927
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283150 7.704912
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.086484878517979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 12.1097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.692177 |
|
||
| 7 2 | 1 1 | 7 | | 0.692177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004089 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004089 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003295 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004136 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003295 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004136 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003489 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006164 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007124 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004496 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011091 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009434 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003464 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004496 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003689 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006907 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003535 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006907 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003535 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003689 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003680 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003489 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006388 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011091 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004791 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009434 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003464 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006164 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007124 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003416 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003680 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003416 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003986 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005240 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011638 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003551 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005395 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003847 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003629 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004530 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003496 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005060 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004095 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004629 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007435 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004604 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003983 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004243 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.011908 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004651 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003631 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004657 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005142 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003344 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011681 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005249 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004124 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004699 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003483 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009737 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003886 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004134 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005117 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003986 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005240 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003629 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007435 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004530 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011638 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003847 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005060 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004095 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003496 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004629 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003551 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005395 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004604 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005142 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005249 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003344 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003983 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004243 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003886 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.011908 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003631 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004657 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003483 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009737 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004124 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004699 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011681 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004134 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004651 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005117 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005112 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006581 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006016 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006494 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004905 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003329 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003517 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004939 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008896 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003396 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004328 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004277 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007284 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005444 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004304 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005108 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005334 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005112 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006581 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006388 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004791 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004939 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003329 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003517 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003396 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004328 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006016 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006494 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004277 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007284 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005444 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004304 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005108 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005334 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008896 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003292
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9601885302
|
||
Total MP2 energy: -109.3553848404
|
||
Total CC2 energy: -109.3643423143
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6607564 | 17.98010 | 145019.270 | 94.32 |
|
||
| ^1Ag | 2 | 0.7869833 | 21.41490 | 172722.864 | 95.99 |
|
||
| ^1Ag | 3 | 0.8028713 | 21.84724 | 176209.870 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6192060 | 16.84945 | 135900.011 | 98.28 |
|
||
| ^3Ag | 2 | 0.7476019 | 20.34328 | 164079.647 | 98.86 |
|
||
| ^3Ag | 3 | 0.7761721 | 21.12072 | 170350.082 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5059410 | 13.76735 | 111041.208 | 91.53 |
|
||
| ^1B3u | 2 | 0.7000825 | 19.05021 | 153650.356 | 96.90 |
|
||
| ^1B3u | 3 | 0.7566734 | 20.59013 | 166070.621 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4121980 | 11.21648 | 90466.995 | 98.24 |
|
||
| ^3B3u | 2 | 0.6736400 | 18.33068 | 147846.891 | 99.07 |
|
||
| ^3B3u | 3 | 0.7492369 | 20.38777 | 164438.501 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5059410 | 13.76735 | 111041.208 | 91.53 |
|
||
| ^1B2u | 2 | 0.7000825 | 19.05021 | 153650.356 | 96.90 |
|
||
| ^1B2u | 3 | 0.7566734 | 20.59013 | 166070.621 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4121980 | 11.21648 | 90466.995 | 98.24 |
|
||
| ^3B2u | 2 | 0.6736400 | 18.33068 | 147846.891 | 99.07 |
|
||
| ^3B2u | 3 | 0.7492369 | 20.38777 | 164438.501 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8028707 | 21.84722 | 176209.750 | 96.05 |
|
||
| ^1B1g | 2 | 0.8077853 | 21.98096 | 177288.375 | 96.41 |
|
||
| ^1B1g | 3 | 1.2058558 | 32.81301 | 264654.760 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7911169 | 21.52738 | 173630.080 | 99.01 |
|
||
| ^3B1g | 2 | 0.8082476 | 21.99353 | 177389.834 | 98.86 |
|
||
| ^3B1g | 3 | 1.2002649 | 32.66087 | 263427.685 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3633889 | 9.88831 | 79754.634 | 97.72 |
|
||
| ^1B1u | 2 | 0.5485105 | 14.92573 | 120384.130 | 97.28 |
|
||
| ^1B1u | 3 | 0.6678521 | 18.17318 | 146576.597 | 94.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2609967 | 7.10208 | 57282.155 | 99.50 |
|
||
| ^3B1u | 2 | 0.3030825 | 8.24729 | 66518.924 | 99.47 |
|
||
| ^3B1u | 3 | 0.6384155 | 17.37217 | 140115.995 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3192106 | 8.68616 | 70058.620 | 95.10 |
|
||
| ^1B2g | 2 | 0.7338832 | 19.96998 | 161068.739 | 96.54 |
|
||
| ^1B2g | 3 | 0.8895386 | 24.20558 | 195231.145 | 90.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2742931 | 7.46390 | 60200.383 | 98.75 |
|
||
| ^3B2g | 2 | 0.7102127 | 19.32587 | 155873.662 | 99.03 |
|
||
| ^3B2g | 3 | 0.8750531 | 23.81141 | 192051.953 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3192106 | 8.68616 | 70058.620 | 95.10 |
|
||
| ^1B3g | 2 | 0.7338832 | 19.96998 | 161068.739 | 96.54 |
|
||
| ^1B3g | 3 | 0.8895386 | 24.20558 | 195231.145 | 90.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2742931 | 7.46390 | 60200.382 | 98.75 |
|
||
| ^3B3g | 2 | 0.7102127 | 19.32587 | 155873.662 | 99.03 |
|
||
| ^3B3g | 3 | 0.8750531 | 23.81141 | 192051.949 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3415217 | 9.29328 | 74955.340 | 98.09 |
|
||
| ^1Au | 2 | 0.3633887 | 9.88831 | 79754.594 | 97.72 |
|
||
| ^1Au | 3 | 0.9561561 | 26.01833 | 209852.013 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3030830 | 8.24731 | 66519.029 | 99.47 |
|
||
| ^3Au | 2 | 0.3399314 | 9.25000 | 74606.326 | 99.30 |
|
||
| ^3Au | 3 | 0.9465105 | 25.75586 | 207735.049 | 98.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7035858974
|
||
2 ^1Ag -108.5773590309
|
||
3 ^1Ag -108.5614710634
|
||
1 ^3Ag -108.7451362981
|
||
2 ^3Ag -108.6167404271
|
||
3 ^3Ag -108.5881702224
|
||
1 ^1B3u -108.8584013377
|
||
2 ^1B3u -108.6642597765
|
||
3 ^1B3u -108.6076688817
|
||
1 ^3B3u -108.9521443503
|
||
2 ^3B3u -108.6907023046
|
||
3 ^3B3u -108.6151053671
|
||
1 ^1B2u -108.8584013377
|
||
2 ^1B2u -108.6642597765
|
||
3 ^1B2u -108.6076688817
|
||
1 ^3B2u -108.9521443503
|
||
2 ^3B2u -108.6907023046
|
||
3 ^3B2u -108.6151053671
|
||
1 ^1B1g -108.5614716122
|
||
2 ^1B1g -108.5565570325
|
||
3 ^1B1g -108.1584864897
|
||
1 ^3B1g -108.5732254510
|
||
2 ^3B1g -108.5560947536
|
||
3 ^3B1g -108.1640774567
|
||
1 ^1B1u -109.0009534606
|
||
2 ^1B1u -108.8158318530
|
||
3 ^1B1u -108.6964901932
|
||
1 ^3B1u -109.1033456114
|
||
2 ^3B1u -109.0612597937
|
||
3 ^3B1u -108.7259268619
|
||
1 ^1B2g -109.0451317530
|
||
2 ^1B2g -108.6304591336
|
||
3 ^1B2g -108.4748037596
|
||
1 ^3B2g -109.0900491859
|
||
2 ^3B2g -108.6541296478
|
||
3 ^3B2g -108.4892892219
|
||
1 ^1B3g -109.0451317530
|
||
2 ^1B3g -108.6304591336
|
||
3 ^1B3g -108.4748037596
|
||
1 ^3B3g -109.0900491885
|
||
2 ^3B3g -108.6541296467
|
||
3 ^3B3g -108.4892892413
|
||
1 ^1Au -109.0228206530
|
||
2 ^1Au -109.0009536405
|
||
3 ^1Au -108.4081861800
|
||
1 ^3Au -109.0612593127
|
||
2 ^3Au -109.0244108771
|
||
3 ^3Au -108.4178317804
|
||
|
||
|
||
Total SCF energy: -108.9601885302
|
||
Total RSTAR energy: -109.3643423143
|
||
Total CCSD energy: -109.3469860421
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6600365 | 17.96051 | 144861.258 | 31.87 |
|
||
| ^1Ag | 2 | 0.6698696 | 18.22808 | 147019.389 | 64.08 |
|
||
| ^1Ag | 3 | 0.7585910 | 20.64231 | 166491.473 | 72.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6243941 | 16.99063 | 137038.668 | 98.43 |
|
||
| ^3Ag | 2 | 0.7418532 | 20.18685 | 162817.954 | 98.41 |
|
||
| ^3Ag | 3 | 0.7621618 | 20.73948 | 167275.179 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4887571 | 13.29976 | 107269.791 | 82.52 |
|
||
| ^1B3u | 2 | 0.6861170 | 18.67019 | 150585.284 | 95.42 |
|
||
| ^1B3u | 3 | 0.7471951 | 20.33221 | 163990.370 | 59.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4058809 | 11.04458 | 89080.564 | 97.74 |
|
||
| ^3B3u | 2 | 0.6605056 | 17.97327 | 144964.211 | 98.72 |
|
||
| ^3B3u | 3 | 0.6754145 | 18.37896 | 148236.352 | 24.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4887571 | 13.29976 | 107269.791 | 82.52 |
|
||
| ^1B2u | 2 | 0.6861170 | 18.67019 | 150585.284 | 95.42 |
|
||
| ^1B2u | 3 | 0.7471951 | 20.33221 | 163990.370 | 59.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4058809 | 11.04458 | 89080.564 | 97.74 |
|
||
| ^3B2u | 2 | 0.6605056 | 17.97327 | 144964.211 | 98.72 |
|
||
| ^3B2u | 3 | 0.6754145 | 18.37896 | 148236.352 | 24.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7585915 | 20.64233 | 166491.593 | 60.39 |
|
||
| ^1B1g | 2 | 0.7656670 | 20.83486 | 168044.484 | 13.73 |
|
||
| ^1B1g | 3 | 0.7773148 | 21.15181 | 170600.887 | 83.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6636616 | 18.05915 | 145656.884 | 2.37 |
|
||
| ^3B1g | 2 | 0.7199287 | 19.59026 | 158006.090 | 17.17 |
|
||
| ^3B1g | 3 | 0.7392567 | 20.11620 | 162248.095 | 1.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3442033 | 9.36625 | 75543.891 | 96.32 |
|
||
| ^1B1u | 2 | 0.5486517 | 14.92957 | 120415.123 | 96.48 |
|
||
| ^1B1u | 3 | 0.6767713 | 18.41588 | 148534.139 | 94.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2364429 | 6.43394 | 51893.211 | 99.42 |
|
||
| ^3B1u | 2 | 0.2845771 | 7.74374 | 62457.459 | 99.37 |
|
||
| ^3B1u | 3 | 0.6420794 | 17.47187 | 140920.142 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3170235 | 8.62665 | 69578.608 | 94.13 |
|
||
| ^1B2g | 2 | 0.7181978 | 19.54316 | 157626.200 | 94.37 |
|
||
| ^1B2g | 3 | 0.8488917 | 23.09952 | 186310.181 | 52.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2690385 | 7.32091 | 59047.134 | 98.71 |
|
||
| ^3B2g | 2 | 0.6948988 | 18.90916 | 152512.649 | 98.55 |
|
||
| ^3B2g | 3 | 0.8197803 | 22.30736 | 179920.974 | 42.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3170235 | 8.62665 | 69578.608 | 94.13 |
|
||
| ^1B3g | 2 | 0.7181978 | 19.54316 | 157626.200 | 94.37 |
|
||
| ^1B3g | 3 | 0.8488917 | 23.09952 | 186310.181 | 52.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2690385 | 7.32091 | 59047.134 | 98.71 |
|
||
| ^3B3g | 2 | 0.6948988 | 18.90916 | 152512.649 | 98.55 |
|
||
| ^3B3g | 3 | 0.8197803 | 22.30736 | 179920.974 | 42.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3263902 | 8.88153 | 71634.358 | 97.45 |
|
||
| ^1Au | 2 | 0.3442033 | 9.36625 | 75543.894 | 96.32 |
|
||
| ^1Au | 3 | 0.9297589 | 25.30003 | 204058.491 | 88.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2845773 | 7.74374 | 62457.487 | 99.37 |
|
||
| ^3Au | 2 | 0.3190938 | 8.68298 | 70032.986 | 98.98 |
|
||
| ^3Au | 3 | 0.8368593 | 22.77210 | 183669.386 | 3.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6869495773
|
||
2 ^1Ag -108.6771164122
|
||
3 ^1Ag -108.5883950691
|
||
1 ^3Ag -108.7225919228
|
||
2 ^3Ag -108.6051328505
|
||
3 ^3Ag -108.5848242410
|
||
1 ^1B3u -108.8582289053
|
||
2 ^1B3u -108.6608689957
|
||
3 ^1B3u -108.5997909312
|
||
1 ^3B3u -108.9411051265
|
||
2 ^3B3u -108.6864804897
|
||
3 ^3B3u -108.6715715188
|
||
1 ^1B2u -108.8582289053
|
||
2 ^1B2u -108.6608689957
|
||
3 ^1B2u -108.5997909312
|
||
1 ^3B2u -108.9411051265
|
||
2 ^3B2u -108.6864804897
|
||
3 ^3B2u -108.6715715188
|
||
1 ^1B1g -108.5883945202
|
||
2 ^1B1g -108.5813190291
|
||
3 ^1B1g -108.5696712010
|
||
1 ^3B1g -108.6833244416
|
||
2 ^3B1g -108.6270573187
|
||
3 ^3B1g -108.6077293225
|
||
1 ^1B1u -109.0027827458
|
||
2 ^1B1u -108.7983343675
|
||
3 ^1B1u -108.6702147036
|
||
1 ^3B1u -109.1105431715
|
||
2 ^3B1u -109.0624089158
|
||
3 ^3B1u -108.7049066254
|
||
1 ^1B2g -109.0299625726
|
||
2 ^1B2g -108.6287882242
|
||
3 ^1B2g -108.4980943881
|
||
1 ^3B2g -109.0779475004
|
||
2 ^3B2g -108.6520872749
|
||
3 ^3B2g -108.5272057585
|
||
1 ^1B3g -109.0299625726
|
||
2 ^1B3g -108.6287882242
|
||
3 ^1B3g -108.4980943881
|
||
1 ^3B3g -109.0779475004
|
||
2 ^3B3g -108.6520872749
|
||
3 ^3B3g -108.5272057586
|
||
1 ^1Au -109.0205958902
|
||
2 ^1Au -109.0027827328
|
||
3 ^1Au -108.4172271355
|
||
1 ^3Au -109.0624087899
|
||
2 ^3Au -109.0278922758
|
||
3 ^3Au -108.5101267361
|
||
|
||
|
||
Total SCF energy: -108.9601885302
|
||
Total RSTAR energy: -109.3469860421
|
||
Total CC3 energy: -109.3696352112
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5788336 | 15.75086 | 127039.287 | 2.33 |
|
||
| ^1Ag | 2 | 0.6526252 | 17.75883 | 143234.667 | 0.86 |
|
||
| ^1Ag | 3 | 0.6571014 | 17.88064 | 144217.081 | 80.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6190144 | 16.84424 | 135857.963 | 98.00 |
|
||
| ^3Ag | 2 | 0.7277427 | 19.80289 | 159721.050 | 87.61 |
|
||
| ^3Ag | 3 | 0.7460490 | 20.30103 | 163738.827 | 90.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4742975 | 12.90629 | 104096.260 | 70.37 |
|
||
| ^1B3u | 2 | 0.6543068 | 17.80459 | 143603.746 | 22.72 |
|
||
| ^1B3u | 3 | 0.6731186 | 18.31649 | 147732.449 | 91.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4031426 | 10.97007 | 88479.581 | 96.56 |
|
||
| ^3B3u | 2 | 0.5759451 | 15.67226 | 126405.343 | 4.77 |
|
||
| ^3B3u | 3 | 0.6292700 | 17.12331 | 138108.804 | 10.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4742975 | 12.90629 | 104096.260 | 70.37 |
|
||
| ^1B2u | 2 | 0.6543068 | 17.80459 | 143603.746 | 22.72 |
|
||
| ^1B2u | 3 | 0.6731186 | 18.31649 | 147732.449 | 91.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4031426 | 10.97007 | 88479.581 | 96.56 |
|
||
| ^3B2u | 2 | 0.5759451 | 15.67226 | 126405.343 | 4.77 |
|
||
| ^3B2u | 3 | 0.6292700 | 17.12331 | 138108.804 | 10.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6492759 | 17.66770 | 142499.595 | 0.02 |
|
||
| ^1B1g | 2 | 0.6526245 | 17.75882 | 143234.531 | 0.46 |
|
||
| ^1B1g | 3 | 0.7174782 | 19.52357 | 157468.261 | 10.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5822037 | 15.84257 | 127778.931 | 0.87 |
|
||
| ^3B1g | 2 | 0.6222211 | 16.93150 | 136561.753 | 0.81 |
|
||
| ^3B1g | 3 | 0.6401374 | 17.41903 | 140493.922 | 3.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3381458 | 9.20142 | 74214.423 | 95.96 |
|
||
| ^1B1u | 2 | 0.5154408 | 14.02586 | 113126.189 | 96.16 |
|
||
| ^1B1u | 3 | 0.6704332 | 18.24342 | 147143.078 | 92.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2376933 | 6.46796 | 52167.651 | 99.36 |
|
||
| ^3B1u | 2 | 0.2831585 | 7.70513 | 62146.102 | 99.32 |
|
||
| ^3B1u | 3 | 0.6350048 | 17.27936 | 139367.448 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3145303 | 8.55881 | 69031.431 | 92.69 |
|
||
| ^1B2g | 2 | 0.7044006 | 19.16772 | 154598.060 | 91.64 |
|
||
| ^1B2g | 3 | 0.7792100 | 21.20338 | 171016.824 | 29.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2671219 | 7.26876 | 58626.473 | 98.44 |
|
||
| ^3B2g | 2 | 0.6826923 | 18.57700 | 149833.632 | 97.51 |
|
||
| ^3B2g | 3 | 0.7272740 | 19.79013 | 159618.187 | 17.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3145303 | 8.55881 | 69031.431 | 92.69 |
|
||
| ^1B3g | 2 | 0.7044006 | 19.16772 | 154598.060 | 91.64 |
|
||
| ^1B3g | 3 | 0.7792100 | 21.20338 | 171016.824 | 29.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2671219 | 7.26876 | 58626.473 | 98.44 |
|
||
| ^3B3g | 2 | 0.6826923 | 18.57700 | 149833.632 | 97.51 |
|
||
| ^3B3g | 3 | 0.7272740 | 19.79013 | 159618.187 | 17.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3219030 | 8.75942 | 70649.532 | 97.39 |
|
||
| ^1Au | 2 | 0.3381469 | 9.20144 | 74214.659 | 95.96 |
|
||
| ^1Au | 3 | 0.9121263 | 24.82022 | 200188.589 | 80.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2831503 | 7.70491 | 62144.314 | 99.32 |
|
||
| ^3Au | 2 | 0.3134477 | 8.52935 | 68793.821 | 98.83 |
|
||
| ^3Au | 3 | 0.7351278 | 20.00384 | 161341.896 | 2.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7908016257
|
||
2 ^1Ag -108.7170100446
|
||
3 ^1Ag -108.7125338368
|
||
1 ^3Ag -108.7506207796
|
||
2 ^3Ag -108.6418925552
|
||
3 ^3Ag -108.6235862131
|
||
1 ^1B3u -108.8953377489
|
||
2 ^1B3u -108.7153283955
|
||
3 ^1B3u -108.6965166413
|
||
1 ^3B3u -108.9664925723
|
||
2 ^3B3u -108.7936900861
|
||
3 ^3B3u -108.7403651919
|
||
1 ^1B2u -108.8953377489
|
||
2 ^1B2u -108.7153283955
|
||
3 ^1B2u -108.6965166413
|
||
1 ^3B2u -108.9664925723
|
||
2 ^3B2u -108.7936900861
|
||
3 ^3B2u -108.7403651919
|
||
1 ^1B1g -108.7203592781
|
||
2 ^1B1g -108.7170106613
|
||
3 ^1B1g -108.6521570145
|
||
1 ^3B1g -108.7874315597
|
||
2 ^3B1g -108.7474140754
|
||
3 ^3B1g -108.7294977938
|
||
1 ^1B1u -109.0314894159
|
||
2 ^1B1u -108.8541943628
|
||
3 ^1B1u -108.6992020130
|
||
1 ^3B1u -109.1319419004
|
||
2 ^3B1u -109.0864767351
|
||
3 ^3B1u -108.7346303886
|
||
1 ^1B2g -109.0551048652
|
||
2 ^1B2g -108.6652346145
|
||
3 ^1B2g -108.5904252191
|
||
1 ^3B2g -109.1025133415
|
||
2 ^3B2g -108.6869429463
|
||
3 ^3B2g -108.6423612310
|
||
1 ^1B3g -109.0551048652
|
||
2 ^1B3g -108.6652346145
|
||
3 ^1B3g -108.5904252191
|
||
1 ^3B3g -109.1025133415
|
||
2 ^3B3g -108.6869429463
|
||
3 ^3B3g -108.6423612310
|
||
1 ^1Au -109.0477322569
|
||
2 ^1Au -109.0314883420
|
||
3 ^1Au -108.4575088756
|
||
1 ^3Au -109.0864848785
|
||
2 ^3Au -109.0561874951
|
||
3 ^3Au -108.6345074353
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 8180.647 1738.842
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:55:33 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 16 minutes 21 seconds
|
||
Total wall time used in DALTON: 28 minutes 59 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:55:33 2019
|
||
Host name : nazare073.cluster
|