13656 lines
757 KiB
Plaintext
13656 lines
757 KiB
Plaintext
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||
|
||
************************************************************************
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||
*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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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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|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
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,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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||
|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
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)
|
||
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)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
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)
|
||
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)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
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)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
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)
|
||
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)
|
||
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)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
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)
|
||
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)
|
||
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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:05:00 2020
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||
Host name : nazare072.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
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
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
|
||
F 0.00000000 0.0000000000 3.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
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||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.88999975 Isotope 1
|
||
3 : 0.00000000 0.00000000 -2.41000025 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
F 18.998403
|
||
|
||
Total mass: 26.014408 amu
|
||
Natural abundance: 92.500 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li F
|
||
------ ------
|
||
Li : 0.000000
|
||
F : 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 1.746285
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.625114 0.000000 1.000000 0.000000
|
||
IC 15.625114 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32344.02 MHz ( 1.078880 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 8.181818181818 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 F s 71
|
||
32 F s 72
|
||
33 F s 73
|
||
34 F s 74
|
||
35 F s 75
|
||
36 F pz 78
|
||
37 F pz 81
|
||
38 F pz 84
|
||
39 F pz 87
|
||
40 F dxx 88
|
||
41 F dyy 91
|
||
42 F dzz 93
|
||
43 F dxx 94
|
||
44 F dyy 97
|
||
45 F dzz 99
|
||
46 F dxx 100
|
||
47 F dyy 103
|
||
48 F dzz 105
|
||
49 F fxxz 108
|
||
50 F fyyz 113
|
||
51 F fzzz 115
|
||
52 F fxxz 118
|
||
53 F fyyz 123
|
||
54 F fzzz 125
|
||
55 F g500 126
|
||
56 F g500 129
|
||
57 F g500 131
|
||
58 F g500 136
|
||
59 F g500 138
|
||
60 F g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 Li px 6
|
||
62 Li px 9
|
||
63 Li px 12
|
||
64 Li px 15
|
||
65 Li dxz 20
|
||
66 Li dxz 26
|
||
67 Li dxz 32
|
||
68 Li fxxx 36
|
||
69 Li fxyy 39
|
||
70 Li fxzz 41
|
||
71 Li fxxx 46
|
||
72 Li fxyy 49
|
||
73 Li fxzz 51
|
||
74 Li g500 58
|
||
75 Li g500 63
|
||
76 Li g500 65
|
||
77 F px 76
|
||
78 F px 79
|
||
79 F px 82
|
||
80 F px 85
|
||
81 F dxz 90
|
||
82 F dxz 96
|
||
83 F dxz 102
|
||
84 F fxxx 106
|
||
85 F fxyy 109
|
||
86 F fxzz 111
|
||
87 F fxxx 116
|
||
88 F fxyy 119
|
||
89 F fxzz 121
|
||
90 F g500 128
|
||
91 F g500 133
|
||
92 F g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 Li py 7
|
||
94 Li py 10
|
||
95 Li py 13
|
||
96 Li py 16
|
||
97 Li dyz 22
|
||
98 Li dyz 28
|
||
99 Li dyz 34
|
||
100 Li fxxy 37
|
||
101 Li fyyy 42
|
||
102 Li fyzz 44
|
||
103 Li fxxy 47
|
||
104 Li fyyy 52
|
||
105 Li fyzz 54
|
||
106 Li g500 60
|
||
107 Li g500 67
|
||
108 Li g500 69
|
||
109 F py 77
|
||
110 F py 80
|
||
111 F py 83
|
||
112 F py 86
|
||
113 F dyz 92
|
||
114 F dyz 98
|
||
115 F dyz 104
|
||
116 F fxxy 107
|
||
117 F fyyy 112
|
||
118 F fyzz 114
|
||
119 F fxxy 117
|
||
120 F fyyy 122
|
||
121 F fyzz 124
|
||
122 F g500 130
|
||
123 F g500 137
|
||
124 F g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 Li dxy 19
|
||
126 Li dxy 25
|
||
127 Li dxy 31
|
||
128 Li fxyz 40
|
||
129 Li fxyz 50
|
||
130 Li g500 57
|
||
131 Li g500 62
|
||
132 Li g500 64
|
||
133 F dxy 89
|
||
134 F dxy 95
|
||
135 F dxy 101
|
||
136 F fxyz 110
|
||
137 F fxyz 120
|
||
138 F g500 127
|
||
139 F g500 132
|
||
140 F g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.77999695 1.98255436 6.61308951
|
||
|
||
|
||
Time used in DERHAM is 0.10 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 3.90 seconds
|
||
Total CPU time used in HERMIT: 4.17 seconds
|
||
Total wall time used in HERMIT: 1.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.383035 -2.487036 -1.599758 -0.727102 -0.183095
|
||
-0.109174
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.734714 -0.125286
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.734714 -0.125286
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:05:02 2020
|
||
Host name : nazare072.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 12
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 6 | 4 1 1 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 12 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.11 seconds
|
||
WALL time used in FORMSUP is 0.54 seconds
|
||
@ 1 -106.874947964 1.83D+00 -1.07D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.975136
|
||
@ MULPOP Li 0.90; F -0.90;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.954543497 9.68D-01 -7.96D-02 4 1 1 0
|
||
Virial theorem: -V/T = 2.017105
|
||
@ MULPOP Li 0.61; F -0.61;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.981808772 7.84D-02 -2.73D-02 4 1 1 0
|
||
Virial theorem: -V/T = 2.002060
|
||
@ MULPOP Li 0.62; F -0.62;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.982427666 2.27D-02 -6.19D-04 4 1 1 0
|
||
Virial theorem: -V/T = 2.001004
|
||
@ MULPOP Li 0.61; F -0.61;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.982485522 3.89D-03 -5.79D-05 4 1 1 0
|
||
Virial theorem: -V/T = 2.001205
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.982489077 8.43D-04 -3.56D-06 4 1 1 0
|
||
Virial theorem: -V/T = 2.001195
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.982489209 1.85D-04 -1.32D-07 4 1 1 0
|
||
Virial theorem: -V/T = 2.001195
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.982489212 4.55D-05 -3.40D-09 4 1 1 0
|
||
Virial theorem: -V/T = 2.001197
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.982489213 7.47D-06 -3.87D-10 4 1 1 0
|
||
Virial theorem: -V/T = 2.001197
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -106.982489213 1.14D-06 -1.37D-11 4 1 1 0
|
||
Virial theorem: -V/T = 2.001197
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -106.982489213 3.66D-07 -3.27D-13 4 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -106.982489212702 3.66D-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 : 12
|
||
Orbital occupations : 4 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.09887969 -2.46027183 -1.35640493 -0.47561222 -0.01304334
|
||
0.04752066 0.05398013 0.13106835 0.16325242 0.17700790
|
||
0.22732039 0.33411285 0.41023180 0.44860920 0.48398250
|
||
0.50256829 0.62482582 0.67981009 0.79613458 0.84154660
|
||
0.98279651 1.10747046 1.21881819 1.22838342
|
||
|
||
2 B1 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251
|
||
0.45468793 0.48030351 0.58546154 0.65021452 0.91513311
|
||
0.99835158 1.23446036 1.33400132 1.34610988 1.44334217
|
||
1.46870802 1.96722701 2.43195366 2.73098447 4.27967583
|
||
4.73820511
|
||
|
||
3 B2 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251
|
||
0.45468793 0.48030351 0.58546154 0.65021452 0.91513311
|
||
0.99835158 1.23446036 1.33400132 1.34610988 1.44334217
|
||
1.46870802 1.96722701 2.43195366 2.73098447 4.27967583
|
||
4.73820511
|
||
|
||
4 A2 0.16325242 0.44860920 0.50256829 0.98279651 1.21881819
|
||
1.22838342 1.33692911 1.95817932 2.06562460 4.83074651
|
||
5.67889369 12.15233843 12.15488679 15.21237260 15.50689077
|
||
31.71408505
|
||
|
||
E(LUMO) : -0.01304334 au (symmetry 1)
|
||
- E(HOMO) : -0.45654915 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.44350581 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.338 0.840
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.982489212702
|
||
@ Nuclear repulsion: 8.181818181818
|
||
@ Electronic energy: -115.164307394520
|
||
|
||
@ Final gradient norm: 0.000000366126
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:05:02 2020
|
||
Host name : nazare072.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.0000 1.0041 -0.0214 0.0082 -0.0045 0.0420 0.0412
|
||
2 Li :s 0.0000 0.0123 0.0320 -0.1163 -0.1300 -0.0681 0.0430
|
||
3 Li :s 0.0002 0.0261 0.0366 -0.3143 -7.1426 25.1289 26.1131
|
||
4 Li :s 0.0001 -0.0002 0.0308 0.2817 12.5660 -45.1255 -46.2782
|
||
5 Li :s -0.0000 0.0001 -0.0013 -0.0088 -2.0264 4.4990 5.0329
|
||
6 Li :pz 0.0000 -0.0230 0.0144 -0.0532 0.0271 0.0303 0.0141
|
||
7 Li :pz 0.0002 0.0423 0.0299 -0.0935 0.1202 -0.2689 0.2641
|
||
8 Li :pz -0.0000 0.0033 0.0048 0.0202 0.0921 1.1529 -0.4364
|
||
9 Li :pz 0.0000 -0.0008 -0.0006 0.0037 0.3798 -1.1766 0.8942
|
||
10 Li :dxx 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021
|
||
11 Li :dyy 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021
|
||
12 Li :dzz -0.0000 -0.0020 0.0043 -0.0083 -0.0080 0.0004 -0.1498
|
||
13 Li :dxx -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288
|
||
14 Li :dyy -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288
|
||
15 Li :dzz 0.0002 -0.0078 0.0035 -0.0213 0.0330 -0.0411 0.7361
|
||
16 Li :dxx -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679
|
||
17 Li :dyy -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679
|
||
18 Li :dzz -0.0000 -0.0001 -0.0014 -0.0120 -1.4356 5.0110 4.8425
|
||
19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096
|
||
20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096
|
||
22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117
|
||
23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117
|
||
24 Li :fzzz 0.0000 -0.0037 0.0005 0.0072 0.0055 -0.0428 0.0262
|
||
25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081
|
||
26 Li :g500 0.0000 0.0005 0.0006 -0.0031 0.0123 -0.0351 0.0163
|
||
27 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355
|
||
28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081
|
||
29 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355
|
||
30 Li :g500 -0.0000 0.0004 0.0006 0.0013 -0.0052 0.0067 -0.0409
|
||
31 F :s 1.0018 -0.0002 -0.0083 -0.0001 -0.0000 0.0013 -0.0006
|
||
32 F :s 0.0069 0.0117 0.9396 0.0587 0.0206 0.0368 -0.0369
|
||
33 F :s 0.0000 -0.0002 0.0092 0.0058 0.0021 -0.0167 0.0086
|
||
34 F :s -0.0025 -0.0008 -0.0130 -0.0023 0.0104 -0.0527 0.0376
|
||
35 F :s -0.0035 0.0036 -0.0179 0.0351 -0.0396 0.3571 -0.2479
|
||
36 F :pz -0.0021 -0.0078 -0.0196 0.9138 -0.0313 -0.0273 -0.0125
|
||
37 F :pz 0.0011 0.0021 0.0024 0.0005 0.0058 -0.0218 0.0144
|
||
38 F :pz 0.0011 -0.0068 -0.0107 -0.0419 -0.0251 0.1015 -0.0648
|
||
39 F :pz 0.0006 0.0001 0.0115 0.0501 0.0182 -0.1356 0.0913
|
||
46 F :dxx 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140
|
||
47 F :dyy 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140
|
||
48 F :dzz 0.0002 0.0012 0.0086 -0.0027 0.0033 -0.0204 0.0120
|
||
54 F :fzzz -0.0000 0.0005 0.0006 0.0054 0.0025 -0.0107 0.0068
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s -0.0470 0.0000 0.0808 0.0162 0.0439 0.0082 0.0000
|
||
2 Li :s -0.0580 0.0000 0.3304 0.0829 0.0295 -0.2482 0.0000
|
||
3 Li :s -27.6536 -0.0000 59.0721 -10.8389 45.5303 54.4263 -0.0000
|
||
4 Li :s 48.3606 0.0000-101.4515 17.4485 -78.3346 -96.3213 0.0000
|
||
5 Li :s -3.7243 -0.0000 6.5916 -1.2746 4.0651 4.5590 -0.0000
|
||
6 Li :pz 0.0260 -0.0000 -0.0388 0.0093 0.0922 0.0045 -0.0000
|
||
7 Li :pz -0.1910 0.0000 -0.8573 -2.2156 1.1058 -1.7600 0.0000
|
||
8 Li :pz 1.5786 0.0000 1.3577 2.2566 -1.6255 1.1132 0.0000
|
||
9 Li :pz -0.9086 -0.0000 -0.5630 -0.7407 0.5216 -0.3089 -0.0000
|
||
10 Li :dxx 0.1547 0.3947 -0.0478 -0.2547 -0.1439 0.3581 0.8429
|
||
11 Li :dyy 0.1547 -0.3947 -0.0478 -0.2547 -0.1439 0.3581 -0.8429
|
||
12 Li :dzz -0.1786 -0.0000 -0.1053 0.4474 0.5059 -0.2201 -0.0000
|
||
13 Li :dxx -0.7107 -1.7694 0.3015 1.2315 0.7704 -1.4885 -3.9065
|
||
14 Li :dyy -0.7107 1.7694 0.3015 1.2315 0.7704 -1.4885 3.9065
|
||
15 Li :dzz 0.8277 0.0000 0.5028 -2.9068 -2.4118 0.3932 0.0000
|
||
16 Li :dxx -5.1806 0.8948 11.8426 -2.4051 9.3424 12.3477 0.8406
|
||
17 Li :dyy -5.1806 -0.8948 11.8426 -2.4051 9.3424 12.3477 -0.8406
|
||
18 Li :dzz -6.0813 -0.0000 11.6426 -0.8956 10.1556 11.7681 -0.0000
|
||
19 Li :fxxz 0.0244 0.0159 0.0314 0.0468 -0.0440 0.0294 -0.0743
|
||
20 Li :fyyz 0.0244 -0.0159 0.0314 0.0468 -0.0440 0.0294 0.0743
|
||
21 Li :fzzz 0.0251 0.0000 0.0234 -0.0454 -0.0419 -0.0264 0.0000
|
||
22 Li :fxxz -0.0829 -0.0493 -0.0702 0.1208 0.1358 0.1583 0.2879
|
||
23 Li :fyyz -0.0829 0.0493 -0.0702 0.1208 0.1358 0.1583 -0.2879
|
||
24 Li :fzzz -0.0508 -0.0000 -0.0903 -0.2262 0.1508 -0.3141 -0.0000
|
||
25 Li :g500 0.0428 0.1349 0.0016 -0.0886 -0.0423 0.1324 0.2941
|
||
26 Li :g500 0.0857 -0.0000 0.0032 -0.1772 -0.0845 0.2649 -0.0000
|
||
27 Li :g500 -0.0293 0.1342 -0.0168 0.1006 0.1474 0.0953 0.2897
|
||
28 Li :g500 0.0428 -0.1349 0.0016 -0.0886 -0.0423 0.1324 -0.2941
|
||
29 Li :g500 -0.0293 -0.1342 -0.0168 0.1006 0.1474 0.0953 -0.2897
|
||
30 Li :g500 -0.0706 -0.0000 -0.0220 0.1368 0.1958 -0.0911 0.0000
|
||
31 F :s 0.0016 0.0000 0.0023 0.0060 -0.0047 0.0146 0.0000
|
||
32 F :s -0.0523 0.0000 -0.0063 -0.1118 -0.1287 0.1057 0.0000
|
||
33 F :s -0.0158 -0.0000 -0.0303 -0.1118 0.0404 -0.1833 -0.0000
|
||
34 F :s 0.0424 0.0000 -0.0636 -0.5051 -0.0277 -0.4536 0.0000
|
||
35 F :s -0.1413 -0.0000 0.4438 3.1127 -0.2924 3.5101 -0.0000
|
||
36 F :pz 0.0725 -0.0000 0.0647 -0.0555 0.1391 -0.0695 -0.0000
|
||
37 F :pz 0.0155 0.0000 -0.0298 -0.0896 -0.0243 -0.0174 0.0000
|
||
38 F :pz -0.0757 0.0000 0.1325 0.4311 0.1147 0.0910 0.0000
|
||
39 F :pz 0.1262 0.0000 -0.1400 -1.2536 -0.0156 -1.0105 0.0000
|
||
43 F :dxx -0.0006 0.0003 -0.0022 -0.0096 0.0026 -0.0141 -0.0000
|
||
44 F :dyy -0.0006 -0.0003 -0.0022 -0.0096 0.0026 -0.0141 0.0000
|
||
45 F :dzz -0.0017 -0.0000 -0.0023 -0.0057 0.0039 -0.0127 -0.0000
|
||
46 F :dxx 0.0013 0.0025 -0.0307 -0.1762 0.0235 -0.2167 -0.0040
|
||
47 F :dyy 0.0013 -0.0025 -0.0307 -0.1762 0.0235 -0.2167 0.0040
|
||
48 F :dzz -0.0120 -0.0000 -0.0355 -0.1281 0.0395 -0.1929 -0.0000
|
||
52 F :fxxz 0.0066 0.0003 -0.0127 -0.0433 -0.0090 -0.0110 0.0002
|
||
53 F :fyyz 0.0066 -0.0003 -0.0127 -0.0433 -0.0090 -0.0110 -0.0002
|
||
54 F :fzzz 0.0085 -0.0000 -0.0133 -0.0459 -0.0123 -0.0100 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 -0.0000
|
||
2 Li :px -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 0.0000
|
||
3 Li :px -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000
|
||
4 Li :px 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 -0.0000
|
||
5 Li :dxz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000
|
||
6 Li :dxz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 0.0000
|
||
7 Li :dxz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 -0.0000
|
||
8 Li :fxxx 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807
|
||
9 Li :fxyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421
|
||
10 Li :fxzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000
|
||
11 Li :fxxx 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622
|
||
12 Li :fxyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866
|
||
13 Li :fxzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000
|
||
14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074
|
||
15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222
|
||
16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 -0.0000
|
||
17 F :px -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000
|
||
18 F :px 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000
|
||
19 F :px 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000
|
||
20 F :px -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 -0.0000
|
||
23 F :dxz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 0.0000
|
||
27 F :fxxx -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000
|
||
28 F :fxyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000
|
||
29 F :fxzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :px 0.1092 -0.3246 0.0057 -0.0543
|
||
2 Li :px 0.3825 0.2983 -0.5477 -0.0387
|
||
3 Li :px 0.4232 -2.3430 -0.1395 -0.0298
|
||
4 Li :px -0.1224 0.6342 0.0396 0.0019
|
||
5 Li :dxz -1.3480 -0.1581 -0.5453 -3.0515
|
||
6 Li :dxz 6.2323 1.0822 1.4077 11.5373
|
||
7 Li :dxz -0.8321 -0.1403 -0.7658 -1.2600
|
||
8 Li :fxxx 0.0910 -0.1559 0.0240 -0.0228
|
||
9 Li :fxyy 0.0910 -0.1559 0.0240 -0.0228
|
||
10 Li :fxzz -0.2296 -0.2424 -0.1208 0.1877
|
||
11 Li :fxxx -0.2906 0.4274 0.0745 0.0309
|
||
12 Li :fxyy -0.2906 0.4274 0.0745 0.0309
|
||
13 Li :fxzz 0.8100 0.7135 -0.5506 0.1183
|
||
14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
|
||
15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
|
||
16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577
|
||
17 F :px -0.2746 -0.0731 -0.3838 0.1938
|
||
18 F :px -0.1372 -0.0411 0.9091 -0.3438
|
||
19 F :px 0.5696 0.1615 -4.1231 1.5415
|
||
20 F :px -0.9572 -0.3173 3.2289 -1.0841
|
||
23 F :dxz -0.0296 -0.0094 -0.0694 0.0093
|
||
24 F :fxxx -0.0012 -0.0000 0.0178 -0.0060
|
||
25 F :fxyy -0.0012 -0.0000 0.0178 -0.0060
|
||
26 F :fxzz -0.0029 -0.0013 0.0159 -0.0054
|
||
27 F :fxxx -0.0576 -0.0163 0.4181 -0.1529
|
||
28 F :fxyy -0.0576 -0.0163 0.4181 -0.1529
|
||
29 F :fxzz -0.0495 -0.0122 0.4262 -0.1596
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 0.0000
|
||
2 Li :py -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 -0.0000
|
||
3 Li :py -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000
|
||
4 Li :py 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 0.0000
|
||
5 Li :dyz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000
|
||
6 Li :dyz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 -0.0000
|
||
7 Li :dyz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 0.0000
|
||
8 Li :fxxy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421
|
||
9 Li :fyyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807
|
||
10 Li :fyzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000
|
||
11 Li :fxxy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866
|
||
12 Li :fyyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622
|
||
13 Li :fyzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000
|
||
14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222
|
||
15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074
|
||
16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 0.0000
|
||
17 F :py -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000
|
||
18 F :py 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000
|
||
19 F :py 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000
|
||
20 F :py -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 0.0000
|
||
23 F :dyz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 -0.0000
|
||
27 F :fxxy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000
|
||
28 F :fyyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000
|
||
29 F :fyzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :py 0.1092 -0.3246 0.0057 -0.0543
|
||
2 Li :py 0.3825 0.2983 -0.5477 -0.0387
|
||
3 Li :py 0.4232 -2.3430 -0.1395 -0.0298
|
||
4 Li :py -0.1224 0.6342 0.0396 0.0019
|
||
5 Li :dyz -1.3480 -0.1581 -0.5453 -3.0515
|
||
6 Li :dyz 6.2323 1.0822 1.4077 11.5373
|
||
7 Li :dyz -0.8321 -0.1403 -0.7658 -1.2600
|
||
8 Li :fxxy 0.0910 -0.1559 0.0240 -0.0228
|
||
9 Li :fyyy 0.0910 -0.1559 0.0240 -0.0228
|
||
10 Li :fyzz -0.2296 -0.2424 -0.1208 0.1877
|
||
11 Li :fxxy -0.2906 0.4274 0.0745 0.0309
|
||
12 Li :fyyy -0.2906 0.4274 0.0745 0.0309
|
||
13 Li :fyzz 0.8100 0.7135 -0.5506 0.1183
|
||
14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
|
||
15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
|
||
16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577
|
||
17 F :py -0.2746 -0.0731 -0.3838 0.1938
|
||
18 F :py -0.1372 -0.0411 0.9091 -0.3438
|
||
19 F :py 0.5696 0.1615 -4.1231 1.5415
|
||
20 F :py -0.9572 -0.3173 3.2289 -1.0841
|
||
23 F :dyz -0.0296 -0.0094 -0.0694 0.0093
|
||
24 F :fxxy -0.0012 -0.0000 0.0178 -0.0060
|
||
25 F :fyyy -0.0012 -0.0000 0.0178 -0.0060
|
||
26 F :fyzz -0.0029 -0.0013 0.0159 -0.0054
|
||
27 F :fxxy -0.0576 -0.0163 0.4181 -0.1529
|
||
28 F :fyyy -0.0576 -0.0163 0.4181 -0.1529
|
||
29 F :fyzz -0.0495 -0.0122 0.4262 -0.1596
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy 0.7895 1.6857 0.7730 3.1007 0.0839 -0.0000 0.2614
|
||
2 Li :dxy -3.5388 -7.8130 -3.6622 -11.5316 -0.3232 0.0000 -0.9584
|
||
3 Li :dxy 1.7895 1.6813 0.7134 1.4521 0.0369 -0.0000 0.1013
|
||
4 Li :fxyz 0.0318 -0.1486 0.3624 -0.1549 0.2951 -0.0000 1.5424
|
||
5 Li :fxyz -0.0987 0.5758 -1.1415 0.0849 -0.2186 0.0000 -1.0192
|
||
6 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 -0.2887 0.0784
|
||
7 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 0.2887 0.0784
|
||
8 Li :g500 0.2685 0.5795 0.2986 1.0816 -0.5974 -0.0000 0.1704
|
||
10 F :dxy 0.0006 -0.0001 -0.0040 0.0004 -0.0055 -0.0000 0.0121
|
||
11 F :dxy 0.0050 -0.0080 0.0012 0.0036 -0.0596 0.0000 0.1207
|
||
13 F :fxyz 0.0005 0.0003 0.0053 0.0008 -0.0257 -0.0000 0.0057
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.8286 -0.0717 0.1293
|
||
2 Li :dxy 9.9281 0.7859 -0.4549
|
||
3 Li :dxy -0.9607 -0.0689 0.0424
|
||
4 Li :fxyz 0.0299 -0.3292 0.2248
|
||
5 Li :fxyz -0.0053 -0.0522 -0.1164
|
||
6 Li :g500 -1.0985 -0.0503 0.0326
|
||
7 Li :g500 -1.0985 -0.0503 0.0326
|
||
8 Li :g500 -1.0723 -0.4533 0.1404
|
||
9 F :dxy -0.0010 0.0026 -0.0254
|
||
10 F :dxy -0.0084 0.1180 -0.0253
|
||
11 F :dxy -0.0783 1.1986 -0.0061
|
||
12 F :fxyz 0.0011 -0.0004 -0.0935
|
||
13 F :fxyz -0.0067 0.0099 1.0531
|
||
14 F :g500 0.0015 -0.0263 -0.0175
|
||
15 F :g500 0.0015 -0.0263 -0.0175
|
||
16 F :g500 0.0018 -0.0258 -0.0183
|
||
|
||
Total CPU time used in SIRIUS : 2.44 seconds
|
||
Total wall time used in SIRIUS : 0.87 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:05:02 2020
|
||
Host name : nazare072.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 -26.0989
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4603
|
||
In total frozen-core per symmetry-class: 2 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 : 174
|
||
Number of t2 amplitudes : 37780
|
||
Total number of amplitudes in ccsd : 37954
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.2924137763104540
|
||
Iter. 1: Coupled cluster CC2 energy : -107.2922117740338592
|
||
Iter. 2: Coupled cluster CC2 energy : -107.2958094339287953
|
||
Iter. 3: Coupled cluster CC2 energy : -107.2972194941251729
|
||
Iter. 4: Coupled cluster CC2 energy : -107.2971496158718168
|
||
Iter. 5: Coupled cluster CC2 energy : -107.2971282661659842
|
||
Iter. 6: Coupled cluster CC2 energy : -107.2971788178384571
|
||
Iter. 7: Coupled cluster CC2 energy : -107.2971879476446162
|
||
Iter. 8: Coupled cluster CC2 energy : -107.2971843321502234
|
||
Iter. 9: Coupled cluster CC2 energy : -107.2971840992056372
|
||
Iter. 10: Coupled cluster CC2 energy : -107.2971837415973084
|
||
Iter. 11: Coupled cluster CC2 energy : -107.2971835648206280
|
||
Iter. 12: Coupled cluster CC2 energy : -107.2971836178800089
|
||
Iter. 13: Coupled cluster CC2 energy : -107.2971836292651489
|
||
Iter. 14: Coupled cluster CC2 energy : -107.2971836002679709
|
||
Iter. 15: Coupled cluster CC2 energy : -107.2971835987603555
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.297183598760
|
||
Final 2-norm of the CC vector function: 2.26519337D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9824892127
|
||
|
||
Total MP2 energy: -107.2924137763
|
||
|
||
Total CC2 energy: -107.2971835988
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 37954
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2015166657 5.4835474146
|
||
2 0.2472413447 6.7277792231
|
||
3 0.2509545741 6.8288213362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.095666933078220
|
||
@@ 1 2 -107.049942254065911
|
||
@@ 1 3 -107.046229024618867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2832 %
|
||
|
||
Double Excitation Contribution : 8.7168 %
|
||
|
||
||T1||/||T2|| : 3.2361
|
||
|
||
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 | 57 | | 0.845940 |
|
||
| 1 1 | 2 2 | 58 | | 0.391653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064341 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.079906 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.061298 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.079906 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.061298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.191084
|
||
|
||
Printed all double excitations greater than 0.059049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4899 %
|
||
|
||
Double Excitation Contribution : 8.5101 %
|
||
|
||
||T1||/||T2|| : 3.2788
|
||
|
||
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 | 113 | | -0.573113 |
|
||
| 2 2 | 2 1 | 114 | | 0.317567 |
|
||
| 3 3 | 1 1 | 144 | | 0.573113 |
|
||
| 3 3 | 2 1 | 145 | | -0.317567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069284 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
Printed all single excitations greater than 0.191301
|
||
|
||
Printed all double excitations greater than 0.058344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3329 %
|
||
|
||
Double Excitation Contribution : 9.6671 %
|
||
|
||
||T1||/||T2|| : 3.0569
|
||
|
||
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 | 113 | | 0.588818 |
|
||
| 2 2 | 2 1 | 114 | | -0.297683 |
|
||
| 3 3 | 1 1 | 144 | | 0.588818 |
|
||
| 3 3 | 2 1 | 145 | | -0.297683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.069980 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.190087
|
||
|
||
Printed all double excitations greater than 0.062184
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 75734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2002808366 5.4499187942
|
||
2 0.2438697294 6.6360329040
|
||
3 0.2465645647 6.7093631017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.096902762176441
|
||
@@ 1 2 -107.053313869356614
|
||
@@ 1 3 -107.050619034094140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6413 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2096 % / 2.1492 %
|
||
|
||
||T1||/||T2|| : 5.3641
|
||
|
||
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 | 57 | | 0.861369 |
|
||
| 1 1 | 2 2 | 58 | | 0.406868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.037392 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.040567 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.037392 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.040567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.196613
|
||
|
||
|
||
Printed all double excitations greater than 0.036654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0108 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2073 % / 1.7818 %
|
||
|
||
||T1||/||T2|| : 5.6969
|
||
|
||
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 | 113 | | 0.574571 |
|
||
| 2 2 | 2 1 | 114 | | -0.334023 |
|
||
| 3 3 | 1 1 | 144 | | 0.574571 |
|
||
| 3 3 | 2 1 | 145 | | -0.334023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007044 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008248 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009128 |
|
||
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008114 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010108 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011623 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012165 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009341 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009932 |
|
||
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007297 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014492 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015168 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.008319 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008737 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017719 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018830 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009400 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009975 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011132 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011745 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007163 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007474 |
|
||
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006996 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012875 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013951 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007227 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007813 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014177 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015064 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008171 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008612 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.006921 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007220 |
|
||
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.007044 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008248 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009128 |
|
||
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.008114 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010108 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011623 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.012165 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009341 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009932 |
|
||
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007297 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014492 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.015168 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.008319 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.008737 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017719 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018830 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009400 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009975 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.011132 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011745 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007163 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007474 |
|
||
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | -0.006996 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.012875 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013951 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007227 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007813 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014177 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015064 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008171 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008612 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006921 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007220 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010264 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.028468 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010114 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023383 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020532 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009312 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007800 |
|
||
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007427 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012903 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013060 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010622 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027165 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022342 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008910 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027561 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024719 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010914 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008728 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018742 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020357 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.016208 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017917 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007063 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008010 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022342 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008910 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017035 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.015731 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011177 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008106 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010441 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011316 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008006 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009186 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027561 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.024719 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.015731 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011177 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009801 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.010914 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008728 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008106 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018742 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020357 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010441 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011316 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.016208 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017917 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008006 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009186 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007063 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008010 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010264 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.028468 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.010114 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023383 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020532 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009312 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007800 |
|
||
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007427 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012903 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013060 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.196988
|
||
|
||
|
||
Printed all double excitations greater than 0.006916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9505 % / 2.1783 %
|
||
|
||
||T1||/||T2|| : 5.5643
|
||
|
||
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 | 113 | | 0.585403 |
|
||
| 2 2 | 2 1 | 114 | | -0.328211 |
|
||
| 3 3 | 1 1 | 144 | | -0.585403 |
|
||
| 3 3 | 2 1 | 145 | | 0.328211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007280 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008407 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009364 |
|
||
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008290 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007965 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009007 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011613 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012699 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009472 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010237 |
|
||
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007532 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014622 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015690 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007996 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008851 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.018024 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.019364 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009168 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009957 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011310 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012053 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007469 |
|
||
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.007167 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013140 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.014289 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007103 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007746 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014478 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015404 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008049 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008516 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.007083 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007359 |
|
||
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007280 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.008407 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.009364 |
|
||
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008290 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.007965 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009007 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.011613 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.012699 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009472 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010237 |
|
||
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007532 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.014622 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.015690 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007996 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008851 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018024 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019364 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009168 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009957 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011310 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012053 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007469 |
|
||
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.007167 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.013140 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.014289 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007103 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007746 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014478 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015404 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008049 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008516 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007083 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007359 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010813 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029561 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010476 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024005 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021009 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009520 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007955 |
|
||
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007578 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013100 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013021 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010494 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.030280 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008756 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024714 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.023975 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.030445 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008416 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012070 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019588 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020633 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.017083 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017865 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007566 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007865 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008756 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024714 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.018601 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.010620 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.016837 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008817 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010679 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011083 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008405 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008544 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023975 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.030445 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.010620 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.016837 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.010047 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008416 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012070 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008817 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019588 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020633 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010679 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011083 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.017083 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.017865 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008405 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008544 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007566 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.007865 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010813 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.029561 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010476 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024005 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.021009 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009520 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007955 |
|
||
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007578 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013100 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013021 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.010494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
|
||
Printed all double excitations greater than 0.007075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1853798610 5.0444426221
|
||
2 0.2638704697 7.1802807323
|
||
3 0.2660965627 7.2408558052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.111803737771822
|
||
@@ 2 2 -107.033313129072951
|
||
@@ 2 3 -107.031087036035885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0620 %
|
||
|
||
Double Excitation Contribution : 8.9380 %
|
||
|
||
||T1||/||T2|| : 3.1919
|
||
|
||
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 | 63 | | 0.843552 |
|
||
| 1 2 | 2 1 | 64 | | 0.389266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061207 |
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.092563 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.069003 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080097 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.060667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.190853
|
||
|
||
Printed all double excitations greater than 0.059793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4399 %
|
||
|
||
Double Excitation Contribution : 8.5601 %
|
||
|
||
||T1||/||T2|| : 3.2684
|
||
|
||
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 | 32 | | 0.805044 |
|
||
| 2 1 | 2 2 | 33 | | -0.457473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078759 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077101 |
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.191248
|
||
|
||
Printed all double excitations greater than 0.058515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3890 %
|
||
|
||
Double Excitation Contribution : 8.6110 %
|
||
|
||
||T1||/||T2|| : 3.2578
|
||
|
||
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 | 63 | | 0.201444 |
|
||
| 1 2 | 2 1 | 64 | | -0.237774 |
|
||
| 1 2 | 3 1 | 65 | | 0.812002 |
|
||
| 1 2 | 4 1 | 66 | | 0.290566 |
|
||
| 1 2 | 7 1 | 69 | | 0.248434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.060247 |
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.077817 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.091180 |
|
||
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.065432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.191195
|
||
|
||
Printed all double excitations greater than 0.058689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1849890539 5.0338082209
|
||
2 0.2630675542 7.1584322911
|
||
3 0.2640972615 7.1864520513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.112194544838502
|
||
@@ 2 2 -107.034116044537981
|
||
@@ 2 3 -107.033086337266283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6798 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0692 % / 2.2510 %
|
||
|
||
||T1||/||T2|| : 5.3961
|
||
|
||
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 | 63 | | 0.863746 |
|
||
| 1 2 | 2 1 | 64 | | 0.403424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046373 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037525 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.040953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.196652
|
||
|
||
|
||
Printed all double excitations greater than 0.036443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7763 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0803 % / 2.1434 %
|
||
|
||
||T1||/||T2|| : 5.4791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 65 | | -0.293431 |
|
||
| 2 1 | 1 2 | 32 | | 0.760647 |
|
||
| 2 1 | 2 2 | 33 | | -0.441906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036426 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.196750
|
||
|
||
|
||
Printed all double excitations greater than 0.035909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7711 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0515 % / 2.1774 %
|
||
|
||
||T1||/||T2|| : 5.4745
|
||
|
||
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 | 63 | | 0.205817 |
|
||
| 1 2 | 2 1 | 64 | | -0.226991 |
|
||
| 1 2 | 3 1 | 65 | | 0.764377 |
|
||
| 1 2 | 4 1 | 66 | | 0.288249 |
|
||
| 1 2 | 7 1 | 69 | | 0.260387 |
|
||
| 2 1 | 1 2 | 32 | | 0.299008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.036480 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.040753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.196745
|
||
|
||
|
||
Printed all double excitations greater than 0.035938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1853798610 5.0444426221
|
||
2 0.2638704697 7.1802807323
|
||
3 0.2660965627 7.2408558052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.111803737771851
|
||
@@ 3 2 -107.033313129072951
|
||
@@ 3 3 -107.031087036035899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0620 %
|
||
|
||
Double Excitation Contribution : 8.9380 %
|
||
|
||
||T1||/||T2|| : 3.1919
|
||
|
||
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 | 79 | | 0.843552 |
|
||
| 1 3 | 2 1 | 80 | | 0.389266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080097 |
|
||
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.060667 |
|
||
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061207 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.092563 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.069003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.190853
|
||
|
||
Printed all double excitations greater than 0.059793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4399 %
|
||
|
||
Double Excitation Contribution : 8.5601 %
|
||
|
||
||T1||/||T2|| : 3.2684
|
||
|
||
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 | 32 | | 0.805044 |
|
||
| 3 1 | 2 2 | 33 | | -0.457473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077101 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078759 |
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.191248
|
||
|
||
Printed all double excitations greater than 0.058515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3890 %
|
||
|
||
Double Excitation Contribution : 8.6110 %
|
||
|
||
||T1||/||T2|| : 3.2578
|
||
|
||
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 | 79 | | 0.201444 |
|
||
| 1 3 | 2 1 | 80 | | -0.237774 |
|
||
| 1 3 | 3 1 | 81 | | 0.812002 |
|
||
| 1 3 | 4 1 | 82 | | 0.290566 |
|
||
| 1 3 | 7 1 | 85 | | 0.248434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.060247 |
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.077817 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.091180 |
|
||
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.065432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.191195
|
||
|
||
Printed all double excitations greater than 0.058689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1849890539 5.0338082209
|
||
2 0.2630675542 7.1584322911
|
||
3 0.2640972615 7.1864520513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.112194544838516
|
||
@@ 3 2 -107.034116044537996
|
||
@@ 3 3 -107.033086337266312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6798 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0692 % / 2.2510 %
|
||
|
||
||T1||/||T2|| : 5.3961
|
||
|
||
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 | 79 | | 0.863746 |
|
||
| 1 3 | 2 1 | 80 | | 0.403424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.040953 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046373 |
|
||
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.196652
|
||
|
||
|
||
Printed all double excitations greater than 0.036443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7763 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0803 % / 2.1434 %
|
||
|
||
||T1||/||T2|| : 5.4791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 81 | | -0.293431 |
|
||
| 3 1 | 1 2 | 32 | | 0.760647 |
|
||
| 3 1 | 2 2 | 33 | | -0.441906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036346 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.196750
|
||
|
||
|
||
Printed all double excitations greater than 0.035909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7711 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0515 % / 2.1774 %
|
||
|
||
||T1||/||T2|| : 5.4745
|
||
|
||
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 | 79 | | 0.205817 |
|
||
| 1 3 | 2 1 | 80 | | -0.226991 |
|
||
| 1 3 | 3 1 | 81 | | 0.764377 |
|
||
| 1 3 | 4 1 | 82 | | 0.288249 |
|
||
| 1 3 | 7 1 | 85 | | 0.260387 |
|
||
| 3 1 | 1 2 | 32 | | 0.299008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.036480 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.040753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.196745
|
||
|
||
|
||
Printed all double excitations greater than 0.035938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34406
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2472414551 6.7277822280
|
||
2 0.2484657104 6.7610959084
|
||
3 0.3138982556 8.5416060358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.049942143636898
|
||
@@ 4 2 -107.048717888370959
|
||
@@ 4 3 -106.983285343166202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1467 %
|
||
|
||
Double Excitation Contribution : 8.8533 %
|
||
|
||
||T1||/||T2|| : 3.2086
|
||
|
||
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 | 64 | | 0.572026 |
|
||
| 2 3 | 2 1 | 65 | | -0.316966 |
|
||
| 3 2 | 1 1 | 33 | | 0.572050 |
|
||
| 3 2 | 2 1 | 34 | | -0.316980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063500 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
Printed all single excitations greater than 0.190942
|
||
|
||
Printed all double excitations greater than 0.059509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4058 %
|
||
|
||
Double Excitation Contribution : 8.5942 %
|
||
|
||
||T1||/||T2|| : 3.2612
|
||
|
||
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 | 64 | | -0.575182 |
|
||
| 2 3 | 2 1 | 65 | | 0.314591 |
|
||
| 3 2 | 1 1 | 33 | | 0.575325 |
|
||
| 3 2 | 2 1 | 34 | | -0.314670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063131 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.063114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.191213
|
||
|
||
Printed all double excitations greater than 0.058632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8200 %
|
||
|
||
Double Excitation Contribution : 9.1800 %
|
||
|
||
||T1||/||T2|| : 3.1453
|
||
|
||
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 | 64 | | 0.337112 |
|
||
| 2 3 | 2 1 | 65 | | 0.556874 |
|
||
| 3 2 | 1 1 | 33 | | 0.337240 |
|
||
| 3 2 | 2 1 | 34 | | 0.557091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.061168 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.061143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9248
|
||
|
||
Printed all single excitations greater than 0.190599
|
||
|
||
Printed all double excitations greater than 0.060597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 68718
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2465631698 6.7093251456
|
||
2 0.2482749717 6.7559056436
|
||
3 0.3137819947 8.5384424148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.050620428956350
|
||
@@ 4 2 -107.048908627100431
|
||
@@ 4 3 -106.983401604102241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9505 % / 2.1783 %
|
||
|
||
||T1||/||T2|| : 5.5642
|
||
|
||
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 | 64 | | 0.585382 |
|
||
| 2 3 | 2 1 | 65 | | -0.328259 |
|
||
| 3 2 | 1 1 | 33 | | 0.585390 |
|
||
| 3 2 | 2 1 | 34 | | -0.328263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007279 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014476 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015403 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007082 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007357 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007360 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009689 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015874 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007101 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008406 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009363 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.008289 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016049 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018798 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031845 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011993 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.023717 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020732 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009341 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007710 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007472 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012750 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010239 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008916 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010625 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014070 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007964 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009006 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011612 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012697 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009471 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010237 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007532 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014623 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015691 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018026 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019366 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011311 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012054 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.007168 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.013141 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014289 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014226 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008752 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016723 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023975 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028157 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008418 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010554 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019589 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020926 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.017083 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018143 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007565 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008044 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.007997 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.008853 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009170 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009959 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007471 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007105 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007748 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008051 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008518 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010681 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011360 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008408 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008806 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007965 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009007 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.011612 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012697 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009471 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010236 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007532 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014623 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015691 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.018026 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.019365 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016050 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018798 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031844 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011993 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023716 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020732 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009341 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007710 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007472 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007997 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008853 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009170 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009959 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007470 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007104 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007748 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008051 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008518 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009689 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015875 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007101 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012749 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010238 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.011311 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012054 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007168 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013140 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014289 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014476 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015403 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007082 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007357 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008752 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023974 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010625 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008417 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.017083 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008407 |
|
||
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007565 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.007279 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008406 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009363 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008289 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014226 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016723 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028156 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010554 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020926 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018142 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008044 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008916 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014070 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011359 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008805 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007360 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019589 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
|
||
Printed all double excitations greater than 0.007075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9787 % / 2.2800 %
|
||
|
||
||T1||/||T2|| : 5.4486
|
||
|
||
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 | 64 | | -0.591551 |
|
||
| 2 3 | 2 1 | 65 | | 0.323579 |
|
||
| 3 2 | 1 1 | 33 | | 0.591641 |
|
||
| 3 2 | 2 1 | 34 | | -0.323626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007372 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014656 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015595 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007448 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009721 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010835 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016203 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007316 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008509 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009480 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.008391 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.018439 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020149 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032720 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012389 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024093 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021016 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009472 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007808 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007568 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012693 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010132 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009321 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010856 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014112 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008086 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009135 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011785 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012873 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009607 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010375 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007645 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014825 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015896 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018271 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019622 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011450 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012200 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.007272 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.013309 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014473 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014744 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009125 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017243 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024783 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028714 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008690 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010751 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020135 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021110 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.017394 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018323 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007703 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008115 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.007934 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.008767 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009078 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009848 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007395 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007662 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007960 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008420 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010903 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011142 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008353 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008639 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008085 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009134 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011784 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.012871 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009606 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010374 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007644 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014822 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.015893 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018268 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019619 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.018438 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020146 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.032714 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012387 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024089 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.021013 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009471 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007807 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007567 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007933 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008766 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009077 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009847 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007394 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007661 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007959 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008419 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010833 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016201 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007315 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012692 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010131 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.011448 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012198 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.007271 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.013307 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.014470 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014654 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015593 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007447 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009124 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.024779 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010854 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008688 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.017391 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008351 |
|
||
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007702 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007371 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.008508 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.009479 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008390 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014743 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017241 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028710 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010749 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021106 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.018321 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008114 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009319 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014110 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011141 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008637 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009720 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020131 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
|
||
Printed all double excitations greater than 0.007221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4616 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1472 % / 2.3912 %
|
||
|
||
||T1||/||T2|| : 5.2212
|
||
|
||
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 | 64 | | 0.352416 |
|
||
| 2 3 | 2 1 | 65 | | 0.569767 |
|
||
| 3 2 | 1 1 | 33 | | 0.352530 |
|
||
| 3 2 | 2 1 | 34 | | 0.569951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008941 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009573 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.008167 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009119 |
|
||
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | 0.008109 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.017491 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017675 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030996 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011719 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010922 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013543 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021731 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015089 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014032 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023168 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.020011 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009229 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007605 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015696 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015703 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024220 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.027363 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010489 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007731 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008069 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.009190 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009582 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011969 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012804 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008338 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009065 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009562 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023701 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.011846 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018527 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019170 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008377 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012263 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013224 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011530 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012448 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.007833 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008774 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.011304 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.012398 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008930 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010065 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.014167 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.015476 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.017512 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018890 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.011348 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.012162 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.012950 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.014149 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014283 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.015196 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.018934 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020496 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.016293 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.017490 |
|
||
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008031 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007729 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008066 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009184 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.009577 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011964 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012799 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010921 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013541 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021722 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015084 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014030 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.007829 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008771 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.011301 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.012395 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008928 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010062 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.014161 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.015469 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.017504 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018881 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.011343 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.012157 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.012945 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.014144 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014280 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.015192 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017671 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030987 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011715 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023157 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.020005 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009226 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007604 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008336 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009064 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008939 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009571 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.008165 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009118 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023695 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015691 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018519 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024213 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008373 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011528 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.016289 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009561 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.011844 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019162 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013219 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012446 |
|
||
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | 0.008107 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015700 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.027356 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010485 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020486 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.017484 |
|
||
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008028 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.017486 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012259 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.018926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
|
||
Printed all double excitations greater than 0.007524
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 174
|
||
Number of t2 amplitudes : 37780
|
||
Total number of amplitudes in ccsd : 37954
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.2971835987603555
|
||
Iter. 1: Coupled cluster CCSD energy : -107.2808953216262893
|
||
Iter. 2: Coupled cluster CCSD energy : -107.2845886835461471
|
||
Iter. 3: Coupled cluster CCSD energy : -107.2867880926536799
|
||
Iter. 4: Coupled cluster CCSD energy : -107.2865611199012648
|
||
Iter. 5: Coupled cluster CCSD energy : -107.2864618478843823
|
||
Iter. 6: Coupled cluster CCSD energy : -107.2864430064180397
|
||
Iter. 7: Coupled cluster CCSD energy : -107.2864322811288815
|
||
Iter. 8: Coupled cluster CCSD energy : -107.2864252971442056
|
||
Iter. 9: Coupled cluster CCSD energy : -107.2864260615552894
|
||
Iter. 10: Coupled cluster CCSD energy : -107.2864261106309698
|
||
Iter. 11: Coupled cluster CCSD energy : -107.2864262675073093
|
||
Iter. 12: Coupled cluster CCSD energy : -107.2864263095625432
|
||
Iter. 13: Coupled cluster CCSD energy : -107.2864262751992612
|
||
Iter. 14: Coupled cluster CCSD energy : -107.2864262456831881
|
||
Iter. 15: Coupled cluster CCSD energy : -107.2864262405711600
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.286426240571
|
||
Final 2-norm of the CC vector function: 1.62713558D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9824892127
|
||
|
||
Total RSTAR energy: -107.2971835988
|
||
|
||
Total CCSD energy: -107.2864262406
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 37954
|
||
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 0.2432786580 6.6199490325
|
||
2 0.2836832167 7.7194130044
|
||
3 0.2977565983 8.1023691986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.043147582586400
|
||
@@ 1 2 -107.002743023838789
|
||
@@ 1 3 -106.988669642225645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1476 %
|
||
|
||
Double Excitation Contribution : 4.8524 %
|
||
|
||
||T1||/||T2|| : 4.4281
|
||
|
||
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 | 57 | | 0.837842 |
|
||
| 1 1 | 2 2 | 58 | | 0.423303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.049182 |
|
||
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.046768 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.046023 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.046023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.195087
|
||
|
||
Printed all double excitations greater than 0.044056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0580 %
|
||
|
||
Double Excitation Contribution : 4.9420 %
|
||
|
||
||T1||/||T2|| : 4.3857
|
||
|
||
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 | 113 | | -0.547859 |
|
||
| 2 2 | 2 1 | 114 | | 0.354073 |
|
||
| 3 3 | 1 1 | 144 | | 0.547859 |
|
||
| 3 3 | 2 1 | 145 | | -0.354073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010983 |
|
||
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009016 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.014671 |
|
||
| 2 1 2 1 | 2 13 1 1 | 114 13 | 6454 | -0.009310 |
|
||
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013107 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.013292 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.009065 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011221 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.018965 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.013223 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.024959 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.015854 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.016477 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.012371 |
|
||
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009927 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020056 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013051 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022774 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015269 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.011540 |
|
||
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010983 |
|
||
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009016 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014671 |
|
||
| 3 1 3 1 | 2 13 1 1 | 145 13 | 10453 | 0.009310 |
|
||
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.013107 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013292 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | -0.009065 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011221 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.018965 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.013223 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.024959 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.015854 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.016477 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.012371 |
|
||
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009927 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020056 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013051 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.022774 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015269 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.011540 |
|
||
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.016813 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.031760 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.044271 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.018735 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.037875 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.034173 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.016396 |
|
||
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011384 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.014474 |
|
||
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013739 |
|
||
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.011876 |
|
||
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.014027 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.031786 |
|
||
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.015656 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025792 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.020716 |
|
||
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.011362 |
|
||
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010070 |
|
||
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.013163 |
|
||
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.012316 |
|
||
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015434 |
|
||
| 2 2 2 2 | 9 3 1 1 | 121 115 | 7375 | -0.011138 |
|
||
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | -0.009069 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.026319 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.009600 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.027360 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.025847 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.011840 |
|
||
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.010788 |
|
||
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010336 |
|
||
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | -0.009495 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014103 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017372 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.015166 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.026319 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.014103 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.009600 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.027360 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017372 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.025847 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.015166 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.011840 |
|
||
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.010788 |
|
||
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010336 |
|
||
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009495 |
|
||
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.016813 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.031760 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044271 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.018735 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.037875 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.034173 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.016396 |
|
||
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011384 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.014474 |
|
||
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013739 |
|
||
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011876 |
|
||
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.014027 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.031786 |
|
||
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.015656 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.025792 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.020716 |
|
||
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.011362 |
|
||
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010070 |
|
||
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.013163 |
|
||
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.012316 |
|
||
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015434 |
|
||
| 3 3 3 3 | 9 3 1 1 | 152 146 | 11622 | 0.011138 |
|
||
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | 0.009069 |
|
||
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.011138 |
|
||
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011187 |
|
||
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011187 |
|
||
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.008892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9257 %
|
||
|
||
Double Excitation Contribution : 5.0743 %
|
||
|
||
||T1||/||T2|| : 4.3252
|
||
|
||
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 | 113 | | 0.593133 |
|
||
| 2 2 | 2 1 | 114 | | -0.315474 |
|
||
| 3 3 | 1 1 | 144 | | 0.593133 |
|
||
| 3 3 | 2 1 | 145 | | -0.315474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.011688 |
|
||
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009680 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.015641 |
|
||
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.009474 |
|
||
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | -0.014056 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.010036 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.013138 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011448 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.019283 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | -0.010312 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.026031 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.012852 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.016989 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.010097 |
|
||
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010827 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021213 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.010963 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024119 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012928 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.012385 |
|
||
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.009426 |
|
||
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011688 |
|
||
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009680 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.015641 |
|
||
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.009474 |
|
||
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.014056 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.010036 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013138 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011448 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.019283 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.010312 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.026031 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.012852 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.016989 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.010097 |
|
||
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010827 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.021213 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.010963 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024119 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012928 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.012385 |
|
||
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009426 |
|
||
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.018045 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.031909 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044500 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.018636 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.039249 |
|
||
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.009026 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.036454 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.017250 |
|
||
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012113 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015339 |
|
||
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014964 |
|
||
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.012884 |
|
||
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012336 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.025447 |
|
||
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.012823 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021153 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.017683 |
|
||
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.009585 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029280 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.025622 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035091 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.014595 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.030075 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.027831 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.012763 |
|
||
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011393 |
|
||
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011245 |
|
||
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.010168 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.025622 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.019759 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.019569 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.010195 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.015965 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.013039 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.035091 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.019569 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.009878 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.014595 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.010195 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.030075 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.015965 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.027831 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.013039 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.012763 |
|
||
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011393 |
|
||
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011245 |
|
||
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.010168 |
|
||
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.018045 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.031909 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044500 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.018636 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.039249 |
|
||
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.009026 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.036454 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.017250 |
|
||
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.012113 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015339 |
|
||
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014964 |
|
||
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.012884 |
|
||
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012336 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.025447 |
|
||
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.012823 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021153 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.017683 |
|
||
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.009585 |
|
||
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.012006 |
|
||
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012006 |
|
||
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012006 |
|
||
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.012006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.009011
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 75734
|
||
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 0.2393483487 6.5129998777
|
||
2 0.2763688225 7.5203782128
|
||
3 0.2810794104 7.6485598307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.047077891827641
|
||
@@ 1 2 -107.010057418069209
|
||
@@ 1 3 -107.005346830140766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4735 % / 1.1700 %
|
||
|
||
||T1||/||T2|| : 7.7361
|
||
|
||
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 | 57 | | 0.831233 |
|
||
| 1 1 | 2 2 | 58 | | 0.435145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | 0.005608 |
|
||
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.007093 |
|
||
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006111 |
|
||
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | 0.006693 |
|
||
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005678 |
|
||
| 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | -0.005700 |
|
||
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.008283 |
|
||
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006600 |
|
||
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011517 |
|
||
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005974 |
|
||
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.005503 |
|
||
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.009984 |
|
||
| 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | 0.005230 |
|
||
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007660 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010935 |
|
||
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.008994 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007739 |
|
||
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.017750 |
|
||
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008025 |
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.023647 |
|
||
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.016501 |
|
||
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008691 |
|
||
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019140 |
|
||
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023158 |
|
||
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.012338 |
|
||
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.006155 |
|
||
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.005964 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.005403 |
|
||
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.009363 |
|
||
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.012132 |
|
||
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | 0.009116 |
|
||
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.009985 |
|
||
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.012310 |
|
||
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006604 |
|
||
| 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005309 |
|
||
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006329 |
|
||
| 2 1 2 1 | 23 1 1 1 | 135 1 | (-) 9046 | -0.005216 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009007 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010110 |
|
||
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011171 |
|
||
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.012750 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.019737 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.022948 |
|
||
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.008435 |
|
||
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.009685 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018211 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021928 |
|
||
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.005269 |
|
||
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.015623 |
|
||
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.019060 |
|
||
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.007731 |
|
||
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.008950 |
|
||
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.005258 |
|
||
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.006003 |
|
||
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007126 |
|
||
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008809 |
|
||
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005993 |
|
||
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006647 |
|
||
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006309 |
|
||
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008467 |
|
||
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.005191 |
|
||
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.005694 |
|
||
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.006718 |
|
||
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009959 |
|
||
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011841 |
|
||
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.005353 |
|
||
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009550 |
|
||
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.011611 |
|
||
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007701 |
|
||
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.009568 |
|
||
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006329 |
|
||
| 3 1 3 1 | 23 1 1 1 | 166 1 | (-) 13696 | -0.005216 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009007 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010110 |
|
||
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011171 |
|
||
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.012750 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.019737 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.022948 |
|
||
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.008435 |
|
||
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.009685 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018211 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021928 |
|
||
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.005269 |
|
||
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.015623 |
|
||
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.019060 |
|
||
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.007731 |
|
||
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.008950 |
|
||
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.005258 |
|
||
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.006003 |
|
||
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007126 |
|
||
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008809 |
|
||
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005993 |
|
||
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006647 |
|
||
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006309 |
|
||
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008467 |
|
||
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.005191 |
|
||
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.005694 |
|
||
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.006718 |
|
||
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009959 |
|
||
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011841 |
|
||
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.005353 |
|
||
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009550 |
|
||
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.011611 |
|
||
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007701 |
|
||
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.009568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.005128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5239 % / 0.9883 %
|
||
|
||
||T1||/||T2|| : 8.0701
|
||
|
||
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 | 113 | | 0.529269 |
|
||
| 2 2 | 2 1 | 114 | | -0.364481 |
|
||
| 2 2 | 3 1 | 115 | | 0.224994 |
|
||
| 3 3 | 1 1 | 144 | | 0.529269 |
|
||
| 3 3 | 2 1 | 145 | | -0.364481 |
|
||
| 3 3 | 3 1 | 146 | | 0.224994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005134 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005321 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006966 |
|
||
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006284 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.005117 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.005692 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006372 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005488 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008133 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009067 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.006038 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.006678 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010380 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.011984 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007017 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008096 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006932 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007932 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005700 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006298 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008064 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009663 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005646 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006697 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009254 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010989 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006731 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007842 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005593 |
|
||
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.005134 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005321 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006966 |
|
||
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.006284 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.005117 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.005692 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.006372 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005488 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008133 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009067 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.006038 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.006678 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010380 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011984 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007017 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008096 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006932 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007932 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005700 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006298 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008064 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009663 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005646 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006697 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009254 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010989 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006731 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007842 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005593 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015225 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.005661 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016710 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016121 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007548 |
|
||
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005387 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006891 |
|
||
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006595 |
|
||
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005792 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008504 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011136 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010256 |
|
||
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.005275 |
|
||
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005060 |
|
||
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005372 |
|
||
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006193 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011550 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011014 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.015025 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012153 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.006296 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012013 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.012939 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010557 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012331 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.005650 |
|
||
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005171 |
|
||
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004960 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011014 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.010136 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011357 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006752 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.005750 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008785 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.008623 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006623 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007667 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015025 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012153 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011357 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006752 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010226 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005882 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.006296 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.005750 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012013 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.012939 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008785 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.008623 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005882 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010557 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012331 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006623 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007667 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.005650 |
|
||
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005171 |
|
||
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004960 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015225 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.005661 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016710 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016121 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007548 |
|
||
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005387 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006891 |
|
||
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006595 |
|
||
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005792 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008504 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011136 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010256 |
|
||
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.005275 |
|
||
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005060 |
|
||
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005372 |
|
||
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006193 |
|
||
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005397 |
|
||
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005397 |
|
||
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005397 |
|
||
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.004919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3815 % / 1.2059 %
|
||
|
||
||T1||/||T2|| : 7.8737
|
||
|
||
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 | 113 | | 0.547479 |
|
||
| 2 2 | 2 1 | 114 | | -0.363218 |
|
||
| 2 2 | 3 1 | 115 | | 0.204231 |
|
||
| 3 3 | 1 1 | 144 | | -0.547479 |
|
||
| 3 3 | 2 1 | 145 | | 0.363218 |
|
||
| 3 3 | 3 1 | 146 | | -0.204231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005484 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005389 |
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007333 |
|
||
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006556 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.005645 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006703 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005647 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008099 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009543 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.005658 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.006880 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010504 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.012529 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006720 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008218 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006979 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008289 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005457 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006413 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008223 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010060 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005482 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006751 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009435 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011428 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006538 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007897 |
|
||
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005791 |
|
||
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005484 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005389 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007333 |
|
||
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006556 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.005645 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.006703 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005647 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008099 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009543 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005658 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006880 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010504 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012529 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.006720 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008218 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006979 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008289 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.005457 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.006413 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008223 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010060 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005482 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006751 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009435 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011428 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006538 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007897 |
|
||
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005791 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016174 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.005983 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017487 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016783 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007856 |
|
||
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005597 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007155 |
|
||
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006847 |
|
||
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005989 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008849 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011316 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010319 |
|
||
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.005316 |
|
||
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005083 |
|
||
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005095 |
|
||
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005745 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.013691 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.012961 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.011196 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.017819 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007508 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011477 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.014745 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010664 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013148 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.006154 |
|
||
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005441 |
|
||
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005174 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.012961 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.011656 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.006070 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.013030 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.006557 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.007521 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.010336 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006261 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008042 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011196 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017819 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.006070 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.013030 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011108 |
|
||
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005089 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006422 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007508 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006557 |
|
||
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005089 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011477 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.014745 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.007521 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010336 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006422 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.010664 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.013148 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.006261 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008042 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.006154 |
|
||
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005441 |
|
||
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005174 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.016174 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.005983 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017487 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.016783 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007856 |
|
||
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005597 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007155 |
|
||
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006847 |
|
||
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005989 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008849 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011316 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.010319 |
|
||
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.005316 |
|
||
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005083 |
|
||
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005095 |
|
||
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | -0.005745 |
|
||
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005590 |
|
||
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005536 |
|
||
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005536 |
|
||
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.005590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.005040
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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 0.2254356968 6.1344173589
|
||
2 0.3017870121 8.2120423367
|
||
3 0.3048038081 8.2941335300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.060990543820523
|
||
@@ 2 2 -106.984639228440997
|
||
@@ 2 3 -106.981622432503855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9846 %
|
||
|
||
Double Excitation Contribution : 5.0154 %
|
||
|
||
||T1||/||T2|| : 4.3518
|
||
|
||
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 | 63 | | 0.836804 |
|
||
| 1 2 | 2 1 | 64 | | 0.419506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.058795 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.056191 |
|
||
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.050722 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.046621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.194920
|
||
|
||
Printed all double excitations greater than 0.044790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1552 %
|
||
|
||
Double Excitation Contribution : 4.8448 %
|
||
|
||
||T1||/||T2|| : 4.4318
|
||
|
||
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 | 32 | | 0.763575 |
|
||
| 2 1 | 2 2 | 33 | | -0.509295 |
|
||
| 2 1 | 3 2 | 34 | | 0.256223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.044454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195095
|
||
|
||
Printed all double excitations greater than 0.044022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1041 %
|
||
|
||
Double Excitation Contribution : 4.8959 %
|
||
|
||
||T1||/||T2|| : 4.4074
|
||
|
||
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 | 63 | | 0.247327 |
|
||
| 1 2 | 3 1 | 65 | | 0.796771 |
|
||
| 1 2 | 4 1 | 66 | | 0.309526 |
|
||
| 1 2 | 7 1 | 69 | | 0.301955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.051720 |
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.044372 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.056568 |
|
||
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.195043
|
||
|
||
Printed all double excitations greater than 0.044253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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 0.2231023924 6.0709249189
|
||
2 0.2993301474 8.1451876458
|
||
3 0.3010325786 8.1915131573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.063323848129841
|
||
@@ 2 2 -106.987096093196712
|
||
@@ 2 3 -106.985393661923581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4290 % / 1.2395 %
|
||
|
||
||T1||/||T2|| : 7.6770
|
||
|
||
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 | 63 | | 0.836689 |
|
||
| 1 2 | 2 1 | 64 | | 0.431730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028719 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.027792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.198325
|
||
|
||
|
||
Printed all double excitations greater than 0.025834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4204 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 7.8315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 65 | | -0.252642 |
|
||
| 2 1 | 1 2 | 32 | | 0.716448 |
|
||
| 2 1 | 2 2 | 33 | | -0.496111 |
|
||
| 2 1 | 3 2 | 34 | | 0.257835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005396 |
|
||
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007269 |
|
||
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005634 |
|
||
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006183 |
|
||
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009986 |
|
||
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005135 |
|
||
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005727 |
|
||
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008521 |
|
||
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007991 |
|
||
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010345 |
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.014861 |
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019753 |
|
||
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.007686 |
|
||
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015086 |
|
||
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018680 |
|
||
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.014143 |
|
||
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.016886 |
|
||
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.006288 |
|
||
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.007410 |
|
||
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.005840 |
|
||
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007264 |
|
||
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005452 |
|
||
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005869 |
|
||
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005315 |
|
||
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007103 |
|
||
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007736 |
|
||
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008881 |
|
||
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009446 |
|
||
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010862 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.017136 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019923 |
|
||
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.006772 |
|
||
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.007810 |
|
||
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015437 |
|
||
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018604 |
|
||
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.013935 |
|
||
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.016834 |
|
||
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.006370 |
|
||
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.007404 |
|
||
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005826 |
|
||
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007208 |
|
||
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005332 |
|
||
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005872 |
|
||
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005260 |
|
||
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007093 |
|
||
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.006243 |
|
||
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010871 |
|
||
| 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005337 |
|
||
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014126 |
|
||
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010281 |
|
||
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011400 |
|
||
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013930 |
|
||
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007449 |
|
||
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007263 |
|
||
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008831 |
|
||
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013188 |
|
||
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006067 |
|
||
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.010531 |
|
||
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013154 |
|
||
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | -0.008743 |
|
||
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.010662 |
|
||
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.005457 |
|
||
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007107 |
|
||
| 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005505 |
|
||
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006703 |
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.005174 |
|
||
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.008084 |
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.005855 |
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.007064 |
|
||
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.005235 |
|
||
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006409 |
|
||
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.005238 |
|
||
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.006338 |
|
||
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006598 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006163 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.010160 |
|
||
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.009033 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.006572 |
|
||
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.015116 |
|
||
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.006957 |
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.020722 |
|
||
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.013358 |
|
||
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008145 |
|
||
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016396 |
|
||
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019574 |
|
||
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010358 |
|
||
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.006831 |
|
||
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | -0.005876 |
|
||
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005462 |
|
||
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.005321 |
|
||
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.006174 |
|
||
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006811 |
|
||
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007864 |
|
||
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011564 |
|
||
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013581 |
|
||
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.005362 |
|
||
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.006106 |
|
||
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.010906 |
|
||
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.013116 |
|
||
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | -0.008659 |
|
||
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.010714 |
|
||
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.005437 |
|
||
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.005379 |
|
||
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.006225 |
|
||
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006483 |
|
||
| 1 1 2 1 | 39 44 1 1 | 101 44 | (+) 5863 | 0.005155 |
|
||
| 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.005653 |
|
||
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005174 |
|
||
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.005681 |
|
||
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.005134 |
|
||
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005413 |
|
||
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.005469 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.006991 |
|
||
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005581 |
|
||
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006883 |
|
||
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005229 |
|
||
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006481 |
|
||
| 4 1 3 1 | 14 44 1 1 | 132 44 | (-) 5894 | -0.005549 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.008673 |
|
||
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.008183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.005066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 1.2080 %
|
||
|
||
||T1||/||T2|| : 7.7900
|
||
|
||
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 | 63 | | 0.263545 |
|
||
| 1 2 | 3 1 | 65 | | 0.741816 |
|
||
| 1 2 | 4 1 | 66 | | 0.308913 |
|
||
| 1 2 | 7 1 | 69 | | 0.319637 |
|
||
| 2 1 | 1 2 | 32 | | 0.262843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.005274 |
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007536 |
|
||
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.005795 |
|
||
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.007052 |
|
||
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006194 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.006280 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007314 |
|
||
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.005658 |
|
||
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.006831 |
|
||
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005109 |
|
||
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006166 |
|
||
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.005271 |
|
||
| 2 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | 0.005503 |
|
||
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | 0.006007 |
|
||
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.005096 |
|
||
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.005731 |
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.009680 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.008979 |
|
||
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.008154 |
|
||
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | 0.007238 |
|
||
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005924 |
|
||
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | 0.009966 |
|
||
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.005877 |
|
||
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | 0.008952 |
|
||
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.023717 |
|
||
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.010490 |
|
||
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007493 |
|
||
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.009153 |
|
||
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.009830 |
|
||
| 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | -0.007945 |
|
||
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007613 |
|
||
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.009039 |
|
||
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.009261 |
|
||
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.010794 |
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.017176 |
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.020769 |
|
||
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.006296 |
|
||
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.007486 |
|
||
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.015343 |
|
||
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.018782 |
|
||
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.015448 |
|
||
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.018706 |
|
||
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.006210 |
|
||
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.007850 |
|
||
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.005533 |
|
||
| 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.005385 |
|
||
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.006823 |
|
||
| 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | -0.006155 |
|
||
| 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | 0.007529 |
|
||
| 2 1 1 1 | 10 29 2 2 | 41 85 | (+) 11297 | 0.005273 |
|
||
| 2 1 1 1 | 10 29 2 2 | 41 85 | (-) 11297 | -0.006306 |
|
||
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.005972 |
|
||
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | 0.009768 |
|
||
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.009961 |
|
||
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.008895 |
|
||
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.006152 |
|
||
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.009050 |
|
||
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.009152 |
|
||
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.010035 |
|
||
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.005364 |
|
||
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.008531 |
|
||
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.005358 |
|
||
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007645 |
|
||
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.006517 |
|
||
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008562 |
|
||
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.010338 |
|
||
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | 0.007241 |
|
||
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | -0.006780 |
|
||
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.011096 |
|
||
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.012323 |
|
||
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.005295 |
|
||
| 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | 0.006067 |
|
||
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.005696 |
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.007577 |
|
||
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.005991 |
|
||
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007185 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.007099 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007393 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.006055 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.006813 |
|
||
| 1 1 2 1 | 24 26 1 2 | 86 82 | (+) 10940 | 0.005191 |
|
||
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006132 |
|
||
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.005494 |
|
||
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.005344 |
|
||
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | 0.005652 |
|
||
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | -0.008751 |
|
||
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.007393 |
|
||
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.005800 |
|
||
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.012159 |
|
||
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.017139 |
|
||
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | -0.009985 |
|
||
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | -0.008129 |
|
||
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.013707 |
|
||
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.015138 |
|
||
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.007598 |
|
||
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.006446 |
|
||
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | -0.007746 |
|
||
| 1 1 2 1 | 56 29 1 2 | 118 85 | (-) 11374 | -0.005558 |
|
||
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | -0.006141 |
|
||
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | 0.008604 |
|
||
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.006364 |
|
||
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.008275 |
|
||
| 1 1 2 1 | 10 30 1 2 | 72 86 | (+) 11462 | 0.005341 |
|
||
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.006948 |
|
||
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.007273 |
|
||
| 1 1 2 1 | 50 33 1 2 | 112 89 | (-) 11904 | 0.005641 |
|
||
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.006076 |
|
||
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | -0.008188 |
|
||
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.010742 |
|
||
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.013343 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.025207 |
|
||
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.009705 |
|
||
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.023918 |
|
||
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.005824 |
|
||
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.006929 |
|
||
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.005528 |
|
||
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.006522 |
|
||
| 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | 0.005221 |
|
||
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.014162 |
|
||
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.005493 |
|
||
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.006221 |
|
||
| 1 2 2 2 | 15 17 1 1 | 77 129 | (-) 17229 | -0.005430 |
|
||
| 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | -0.007515 |
|
||
| 2 3 1 3 | 31 24 1 1 | 31 167 | (-) 22275 | -0.005430 |
|
||
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | 0.007515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.005093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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 0.2254356968 6.1344173589
|
||
2 0.3017870121 8.2120423367
|
||
3 0.3048038081 8.2941335300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.060990543820523
|
||
@@ 3 2 -106.984639228440997
|
||
@@ 3 3 -106.981622432503855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9846 %
|
||
|
||
Double Excitation Contribution : 5.0154 %
|
||
|
||
||T1||/||T2|| : 4.3518
|
||
|
||
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 | 79 | | 0.836804 |
|
||
| 1 3 | 2 1 | 80 | | 0.419506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.046621 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.058795 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.056191 |
|
||
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.050722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.194920
|
||
|
||
Printed all double excitations greater than 0.044790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1552 %
|
||
|
||
Double Excitation Contribution : 4.8448 %
|
||
|
||
||T1||/||T2|| : 4.4318
|
||
|
||
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 | 32 | | 0.763575 |
|
||
| 3 1 | 2 2 | 33 | | -0.509295 |
|
||
| 3 1 | 3 2 | 34 | | 0.256223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.044454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195095
|
||
|
||
Printed all double excitations greater than 0.044022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1041 %
|
||
|
||
Double Excitation Contribution : 4.8959 %
|
||
|
||
||T1||/||T2|| : 4.4074
|
||
|
||
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 | 79 | | 0.247327 |
|
||
| 1 3 | 3 1 | 81 | | 0.796771 |
|
||
| 1 3 | 4 1 | 82 | | 0.309526 |
|
||
| 1 3 | 7 1 | 85 | | 0.301955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.051720 |
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.044372 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.056568 |
|
||
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.052397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.195043
|
||
|
||
Printed all double excitations greater than 0.044253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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 0.2231023924 6.0709249189
|
||
2 0.2993301474 8.1451876458
|
||
3 0.3010325786 8.1915131573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.063323848129841
|
||
@@ 3 2 -106.987096093196698
|
||
@@ 3 3 -106.985393661923595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4290 % / 1.2395 %
|
||
|
||
||T1||/||T2|| : 7.6770
|
||
|
||
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 | 79 | | 0.836689 |
|
||
| 1 3 | 2 1 | 80 | | 0.431730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028719 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.027792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.198325
|
||
|
||
|
||
Printed all double excitations greater than 0.025834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4204 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 7.8315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 81 | | -0.252642 |
|
||
| 3 1 | 1 2 | 32 | | 0.716448 |
|
||
| 3 1 | 2 2 | 33 | | -0.496111 |
|
||
| 3 1 | 3 2 | 34 | | 0.257835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005413 |
|
||
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007269 |
|
||
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005634 |
|
||
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006183 |
|
||
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009986 |
|
||
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005135 |
|
||
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005727 |
|
||
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008521 |
|
||
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008881 |
|
||
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010862 |
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019923 |
|
||
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.007810 |
|
||
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018604 |
|
||
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.016834 |
|
||
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.007404 |
|
||
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007208 |
|
||
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005872 |
|
||
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007093 |
|
||
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007991 |
|
||
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010345 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014861 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019753 |
|
||
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.007686 |
|
||
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015086 |
|
||
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018680 |
|
||
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.014143 |
|
||
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.016886 |
|
||
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.006288 |
|
||
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.007410 |
|
||
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005840 |
|
||
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007264 |
|
||
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005452 |
|
||
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005869 |
|
||
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005315 |
|
||
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007103 |
|
||
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.006243 |
|
||
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010871 |
|
||
| 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005337 |
|
||
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014126 |
|
||
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010281 |
|
||
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011400 |
|
||
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013930 |
|
||
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007449 |
|
||
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006174 |
|
||
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007864 |
|
||
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013581 |
|
||
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006106 |
|
||
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013116 |
|
||
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.010714 |
|
||
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.005437 |
|
||
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007107 |
|
||
| 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005505 |
|
||
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006703 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.005174 |
|
||
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.005681 |
|
||
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.005134 |
|
||
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.008084 |
|
||
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006598 |
|
||
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005379 |
|
||
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005396 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006163 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.010160 |
|
||
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.009033 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.006572 |
|
||
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.015116 |
|
||
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.006957 |
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.020722 |
|
||
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.013358 |
|
||
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008145 |
|
||
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016396 |
|
||
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019574 |
|
||
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010358 |
|
||
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.005469 |
|
||
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.006831 |
|
||
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | -0.005876 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.006991 |
|
||
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007263 |
|
||
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008831 |
|
||
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.013188 |
|
||
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.006067 |
|
||
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.010531 |
|
||
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.013154 |
|
||
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | -0.008743 |
|
||
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | 0.010662 |
|
||
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.005457 |
|
||
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.005462 |
|
||
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006883 |
|
||
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006481 |
|
||
| 1 1 3 1 | 23 44 1 1 | 101 44 | (-) 5863 | -0.005549 |
|
||
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.006225 |
|
||
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006483 |
|
||
| 1 1 3 1 | 54 44 1 1 | 132 44 | (+) 5894 | 0.005155 |
|
||
| 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.005653 |
|
||
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005174 |
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.007064 |
|
||
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006409 |
|
||
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.006338 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.008673 |
|
||
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.008183 |
|
||
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015437 |
|
||
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.013935 |
|
||
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.006370 |
|
||
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.005826 |
|
||
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005332 |
|
||
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005260 |
|
||
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.005321 |
|
||
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006811 |
|
||
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011564 |
|
||
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.005362 |
|
||
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.010906 |
|
||
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | 0.008659 |
|
||
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007736 |
|
||
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009446 |
|
||
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.017136 |
|
||
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.006772 |
|
||
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005581 |
|
||
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005229 |
|
||
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.005235 |
|
||
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.005855 |
|
||
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.005238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.005066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 1.2080 %
|
||
|
||
||T1||/||T2|| : 7.7900
|
||
|
||
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 | 79 | | 0.263545 |
|
||
| 1 3 | 3 1 | 81 | | 0.741816 |
|
||
| 1 3 | 4 1 | 82 | | 0.308913 |
|
||
| 1 3 | 7 1 | 85 | | 0.319637 |
|
||
| 3 1 | 1 2 | 32 | | 0.262843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007314 |
|
||
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.006831 |
|
||
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006166 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.005274 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007536 |
|
||
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.005795 |
|
||
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.007052 |
|
||
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006194 |
|
||
| 3 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | 0.005503 |
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007393 |
|
||
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.006813 |
|
||
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006132 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.009680 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.008979 |
|
||
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.008154 |
|
||
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | 0.008952 |
|
||
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | -0.008751 |
|
||
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.007393 |
|
||
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.005800 |
|
||
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.012159 |
|
||
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.017139 |
|
||
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | -0.009985 |
|
||
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | -0.008129 |
|
||
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.013707 |
|
||
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.015138 |
|
||
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.005824 |
|
||
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.023717 |
|
||
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.010490 |
|
||
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007493 |
|
||
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.009153 |
|
||
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.009830 |
|
||
| 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | -0.007945 |
|
||
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | 0.008604 |
|
||
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.008275 |
|
||
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.006948 |
|
||
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.005972 |
|
||
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | 0.009768 |
|
||
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.009961 |
|
||
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.008895 |
|
||
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.006152 |
|
||
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.009050 |
|
||
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.009152 |
|
||
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.010035 |
|
||
| 4 1 2 1 | 7 38 1 2 | 69 94 | (-) 12531 | -0.005430 |
|
||
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.007598 |
|
||
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.006446 |
|
||
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.007273 |
|
||
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.005696 |
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.007577 |
|
||
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.005991 |
|
||
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007185 |
|
||
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.005271 |
|
||
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | 0.007515 |
|
||
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | 0.006007 |
|
||
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.005096 |
|
||
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.005731 |
|
||
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.005494 |
|
||
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.005344 |
|
||
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | 0.005652 |
|
||
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | 0.007238 |
|
||
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005924 |
|
||
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | 0.009966 |
|
||
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.005877 |
|
||
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.009039 |
|
||
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.010794 |
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.020769 |
|
||
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.007486 |
|
||
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.018782 |
|
||
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.018706 |
|
||
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.007850 |
|
||
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.005533 |
|
||
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.006823 |
|
||
| 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | 0.007529 |
|
||
| 1 1 3 1 | 36 49 1 2 | 114 105 | (-) 14050 | -0.006306 |
|
||
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.010742 |
|
||
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.013343 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.025207 |
|
||
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.009705 |
|
||
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.023918 |
|
||
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | -0.007746 |
|
||
| 1 1 3 1 | 10 50 1 2 | 88 106 | (-) 14158 | -0.005558 |
|
||
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.006929 |
|
||
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.005528 |
|
||
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.006522 |
|
||
| 1 1 3 1 | 4 54 1 2 | 82 110 | (-) 14688 | 0.005641 |
|
||
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.006076 |
|
||
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.008531 |
|
||
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007645 |
|
||
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008562 |
|
||
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.010338 |
|
||
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.011096 |
|
||
| 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | 0.005221 |
|
||
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.014162 |
|
||
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.005493 |
|
||
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | 0.007241 |
|
||
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | -0.008188 |
|
||
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | -0.006780 |
|
||
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.012323 |
|
||
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.005295 |
|
||
| 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | 0.006067 |
|
||
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.006221 |
|
||
| 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | 0.007515 |
|
||
| 3 3 1 3 | 16 7 2 1 | 47 150 | (-) 20013 | 0.005430 |
|
||
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.005658 |
|
||
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.005109 |
|
||
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.006280 |
|
||
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.007099 |
|
||
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.006055 |
|
||
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.015343 |
|
||
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.006364 |
|
||
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.005358 |
|
||
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.006210 |
|
||
| 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | 0.006155 |
|
||
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007613 |
|
||
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.017176 |
|
||
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | 0.006141 |
|
||
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.005364 |
|
||
| 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.005385 |
|
||
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.009261 |
|
||
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.006296 |
|
||
| 2 1 3 2 | 20 40 1 1 | 83 102 | (+) 32893 | -0.005191 |
|
||
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.015448 |
|
||
| 2 1 3 2 | 23 40 1 1 | 86 102 | (+) 32896 | -0.005341 |
|
||
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.006517 |
|
||
| 2 1 3 2 | 6 53 1 1 | 69 115 | (+) 34101 | -0.005273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.005093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34406
|
||
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 0.2836831527 7.7194112616
|
||
2 0.2849064898 7.7526999571
|
||
3 0.3583256934 9.7505381160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.002743087884596
|
||
@@ 4 2 -107.001519750799645
|
||
@@ 4 3 -106.928100547147992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9223 %
|
||
|
||
Double Excitation Contribution : 5.0777 %
|
||
|
||
||T1||/||T2|| : 4.3237
|
||
|
||
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 | 64 | | 0.547491 |
|
||
| 2 3 | 2 1 | 65 | | -0.353815 |
|
||
| 3 2 | 1 1 | 33 | | 0.547451 |
|
||
| 3 2 | 2 1 | 34 | | -0.353791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011179 |
|
||
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011130 |
|
||
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011131 |
|
||
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011180 |
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010974 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022757 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011533 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009302 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012521 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014863 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025063 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.011108 |
|
||
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009053 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014018 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012351 |
|
||
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.010730 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014660 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013097 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017982 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021453 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.038721 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.015549 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036336 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033817 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016019 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011259 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014275 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013701 |
|
||
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.011855 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023833 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020453 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.010784 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009823 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011304 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013166 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020790 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.009720 |
|
||
| 3 1 2 1 | 12 9 1 2 | 44 65 | 24016 | -0.009026 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012283 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010405 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013282 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011213 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.018951 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024941 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016465 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009920 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020041 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015609 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018202 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031817 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.012765 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028850 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.026159 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012196 |
|
||
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010968 |
|
||
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010357 |
|
||
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.009502 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009057 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.013213 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015842 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012362 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013041 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015258 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019296 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015402 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.013283 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011214 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.018952 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.024943 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017983 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021455 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038723 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.015550 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036339 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033819 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016020 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011260 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014276 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013702 |
|
||
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.011856 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009058 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013213 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.015843 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012363 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013042 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015259 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014864 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025064 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.011108 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023834 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020454 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.010785 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009824 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016467 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009921 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020042 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022759 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011533 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.009303 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011305 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | 29379 | -0.009027 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012283 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010406 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010975 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014661 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013098 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015610 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018203 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031820 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.012766 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028852 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.026161 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012197 |
|
||
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010969 |
|
||
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010358 |
|
||
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.009503 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013166 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020791 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.009720 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019297 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015402 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012521 |
|
||
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009053 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014019 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012352 |
|
||
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.010730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.009014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1352 %
|
||
|
||
Double Excitation Contribution : 4.8648 %
|
||
|
||
||T1||/||T2|| : 4.4222
|
||
|
||
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 | 64 | | -0.549798 |
|
||
| 2 3 | 2 1 | 65 | | 0.352798 |
|
||
| 3 2 | 1 1 | 33 | | 0.549853 |
|
||
| 3 2 | 2 1 | 34 | | -0.352833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011247 |
|
||
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011247 |
|
||
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011246 |
|
||
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.011246 |
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010995 |
|
||
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009015 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022867 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011587 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009259 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009166 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.012752 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023785 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.010485 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011551 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011467 |
|
||
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.010358 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014707 |
|
||
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.008903 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013150 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015447 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.019860 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037936 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.015086 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036158 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033850 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015971 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011248 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014253 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013719 |
|
||
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.011851 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023375 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020251 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.010624 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009699 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010991 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012752 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020422 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.009477 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011551 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010126 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013336 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011260 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.019033 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025061 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016540 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009974 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020142 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015447 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018036 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031712 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.012713 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028916 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.026310 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012237 |
|
||
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011027 |
|
||
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010425 |
|
||
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.009574 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009030 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.013188 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015815 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012351 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013027 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015239 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019156 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015407 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.013335 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011259 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019031 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.025058 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015445 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.019858 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037933 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015084 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036155 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033847 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.015970 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011247 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014252 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013717 |
|
||
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.011849 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.009029 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013186 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015814 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012350 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013025 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015237 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.012751 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023783 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.010484 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023373 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020249 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.010623 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009698 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016539 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009973 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020140 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022864 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011586 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009258 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010990 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011550 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010125 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010994 |
|
||
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009014 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014706 |
|
||
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.008902 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013148 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015445 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018033 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031708 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.012711 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028913 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.026307 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.012236 |
|
||
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011026 |
|
||
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010424 |
|
||
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | -0.009573 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.012751 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020420 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.009476 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019154 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015406 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009165 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011550 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011466 |
|
||
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | -0.010357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195075
|
||
|
||
Printed all double excitations greater than 0.008822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1028 %
|
||
|
||
Double Excitation Contribution : 4.8972 %
|
||
|
||
||T1||/||T2|| : 4.4068
|
||
|
||
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 | 64 | | 0.397417 |
|
||
| 2 3 | 2 1 | 65 | | 0.528936 |
|
||
| 3 2 | 1 1 | 33 | | 0.397762 |
|
||
| 3 2 | 2 1 | 34 | | 0.529400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010792 |
|
||
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010775 |
|
||
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010765 |
|
||
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010782 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016107 |
|
||
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.010582 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014163 |
|
||
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012738 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014744 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021539 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036863 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.015551 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.012016 |
|
||
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012101 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | -0.009493 |
|
||
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009830 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010855 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.009682 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012954 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.013082 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027898 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.009641 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.025908 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.026130 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.011200 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.009796 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010774 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.035152 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.032441 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015669 |
|
||
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.010989 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.013959 |
|
||
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013205 |
|
||
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.011565 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011736 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.018622 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029988 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.013028 |
|
||
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.010007 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.009085 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012721 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018477 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.010206 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009172 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014606 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011100 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.009894 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022571 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.020033 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.020649 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.012920 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.010873 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018554 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.024163 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016456 |
|
||
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.009248 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.019650 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022370 |
|
||
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.011385 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027902 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.024942 |
|
||
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012043 |
|
||
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.010791 |
|
||
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009972 |
|
||
| 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | 0.009296 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.009077 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012709 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018460 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012945 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.013068 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027874 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.009632 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.025884 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026107 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.011190 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.009787 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010764 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012909 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.010863 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018537 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.024141 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016441 |
|
||
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.009239 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.019633 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022350 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.021523 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036830 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.015538 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.035121 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.032412 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015655 |
|
||
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.010979 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.013947 |
|
||
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013193 |
|
||
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.011555 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.010197 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009164 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014593 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016092 |
|
||
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.010573 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014150 |
|
||
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.011374 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011725 |
|
||
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009822 |
|
||
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.009999 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.010845 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.009674 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011090 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.009885 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022551 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.020015 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.020631 |
|
||
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012727 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.018605 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029961 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.013016 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027878 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.024920 |
|
||
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012033 |
|
||
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.010781 |
|
||
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009963 |
|
||
| 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | 0.009288 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014729 |
|
||
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.012006 |
|
||
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012091 |
|
||
| 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | -0.009485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.195041
|
||
|
||
Printed all double excitations greater than 0.008852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 68718
|
||
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 0.2810773561 7.6485039304
|
||
2 0.2845768932 7.7437311785
|
||
3 0.3577970526 9.7361530667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.005348884440323
|
||
@@ 4 2 -107.001849347356952
|
||
@@ 4 3 -106.928629188001310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3815 % / 1.2060 %
|
||
|
||
||T1||/||T2|| : 7.8736
|
||
|
||
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 | 64 | | 0.547477 |
|
||
| 2 3 | 2 1 | 65 | | -0.363219 |
|
||
| 2 3 | 3 1 | 66 | | 0.204215 |
|
||
| 3 2 | 1 1 | 33 | | 0.547478 |
|
||
| 3 2 | 2 1 | 34 | | -0.363220 |
|
||
| 3 2 | 3 1 | 35 | | 0.204215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005536 |
|
||
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005590 |
|
||
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005590 |
|
||
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005536 |
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005484 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009435 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011429 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005791 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006391 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012111 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.005279 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006203 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006358 |
|
||
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005921 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005389 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007334 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.006557 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007599 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009782 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018778 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.007472 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018004 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016885 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007967 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005621 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007131 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006848 |
|
||
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005945 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012012 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010484 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.005465 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005265 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006071 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009769 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005157 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005646 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006702 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005647 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008099 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009543 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010505 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012529 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006980 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008289 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008224 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010060 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006090 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007955 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011196 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015216 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.006020 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011479 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014228 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010665 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013045 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006043 |
|
||
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005464 |
|
||
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005173 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005658 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006880 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006720 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008219 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005456 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006414 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005481 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006751 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006537 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007898 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007520 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009643 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006260 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007879 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.005646 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.006702 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005647 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008099 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.009543 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010505 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012529 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007599 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009782 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018778 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.007472 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018004 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016885 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007967 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005621 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007131 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006848 |
|
||
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005945 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005658 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006880 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006720 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008219 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005456 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006414 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005481 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006751 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006537 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007898 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006391 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012111 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.005279 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012012 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010484 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.005465 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006980 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008289 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008224 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010060 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009435 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011428 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005791 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011196 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006071 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005157 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010664 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.006260 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005484 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005389 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007334 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006557 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006090 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007955 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015216 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.006020 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014228 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013045 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006043 |
|
||
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005464 |
|
||
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005173 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005265 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009769 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009643 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007879 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006203 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006358 |
|
||
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005921 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011479 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.005040
|
||
|
||
|
||
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 : 98.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3923 % / 1.2615 %
|
||
|
||
||T1||/||T2|| : 7.7115
|
||
|
||
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 | 64 | | -0.558299 |
|
||
| 2 3 | 2 1 | 65 | | 0.358703 |
|
||
| 3 2 | 1 1 | 33 | | 0.558298 |
|
||
| 3 2 | 2 1 | 34 | | -0.358705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005670 |
|
||
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005670 |
|
||
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005670 |
|
||
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005670 |
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005601 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009582 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011615 |
|
||
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005884 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006220 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007366 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012570 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.005526 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006867 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006220 |
|
||
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005543 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005497 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007475 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.006676 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009074 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010831 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019644 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.007883 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018507 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017265 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008168 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005750 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007294 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006998 |
|
||
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.006071 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012043 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010394 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.005452 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005394 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006246 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009789 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005744 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006815 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005742 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008233 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009696 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010680 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012741 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007077 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008411 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008357 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010232 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006318 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008235 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011749 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015635 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.006180 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011989 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014503 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011024 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013261 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006145 |
|
||
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005540 |
|
||
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005255 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005571 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006768 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006598 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008074 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005361 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006305 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005380 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006636 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006415 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007757 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007744 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009543 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006279 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007709 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.005744 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.006815 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005742 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008233 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009696 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010680 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012742 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009073 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010831 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019644 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.007883 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018507 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017265 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.008168 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005750 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007294 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006999 |
|
||
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.006071 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.005571 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.006768 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006598 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008074 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005361 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006305 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005380 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006636 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006415 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007757 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007366 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012570 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.005526 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012043 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010394 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.005452 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007077 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008411 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008357 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010232 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009582 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011615 |
|
||
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005884 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011749 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006246 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011024 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006279 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005601 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.005497 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007475 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006676 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006318 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008235 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015635 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006180 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014504 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013261 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.006145 |
|
||
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005540 |
|
||
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005255 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005394 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009789 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009543 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007709 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006220 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006867 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006220 |
|
||
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | 0.005542 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011989 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.005144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4345 % / 1.2435 %
|
||
|
||
||T1||/||T2|| : 7.6548
|
||
|
||
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 | 64 | | 0.416318 |
|
||
| 2 3 | 2 1 | 65 | | 0.527633 |
|
||
| 3 2 | 1 1 | 33 | | 0.415847 |
|
||
| 3 2 | 2 1 | 34 | | 0.526950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005342 |
|
||
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005374 |
|
||
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005382 |
|
||
| 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005349 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006914 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008407 |
|
||
| 4 1 1 1 | 15 6 1 2 | 15 62 | (-) 23705 | 0.005276 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007054 |
|
||
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | 0.006346 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008580 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009004 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018156 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007085 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005907 |
|
||
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.005963 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005670 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005772 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.008214 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014716 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.005571 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.013677 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013625 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.005907 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005624 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017319 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.016153 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007724 |
|
||
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005445 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006920 |
|
||
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006561 |
|
||
| 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.005761 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007449 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007141 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011802 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014724 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005714 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.005812 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006636 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008238 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009627 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.005341 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006269 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007620 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011029 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.006874 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010910 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011955 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.005269 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.009149 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.010634 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009075 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010753 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.005437 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.006470 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.005461 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007727 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009291 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010037 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012070 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.006876 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008226 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007973 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009809 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009189 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011165 |
|
||
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | -0.005681 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011004 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013696 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010160 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.012438 |
|
||
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.005918 |
|
||
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005335 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.005818 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006643 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008247 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009638 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005779 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.008222 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014732 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.005576 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.013691 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013641 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.005914 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005631 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.005444 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.006478 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.005468 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007737 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009303 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010051 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.012086 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.006885 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008236 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007984 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009822 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009202 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011180 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009017 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018179 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007095 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017343 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.016175 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007734 |
|
||
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005453 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006929 |
|
||
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006570 |
|
||
| 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.005769 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.005347 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006276 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007628 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006922 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008416 |
|
||
| 3 2 2 2 | 19 7 1 1 | 51 119 | (-) 29099 | 0.005283 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007063 |
|
||
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | -0.005689 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011042 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007459 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010920 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011819 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.005275 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009085 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010174 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005676 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.006882 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011969 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.010645 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010765 |
|
||
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | 0.006355 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007150 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014743 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.005721 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013715 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.012454 |
|
||
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005926 |
|
||
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005342 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008588 |
|
||
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005914 |
|
||
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.005971 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.009159 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.005181
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 174
|
||
Number of t2 amplitudes : 37780
|
||
Total number of amplitudes in ccsd : 37954
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.2864262405711600
|
||
Iter. 1: Coupled cluster CC3 energy : -107.2981024512868231
|
||
Iter. 2: Coupled cluster CC3 energy : -107.2973644601738528
|
||
Iter. 3: Coupled cluster CC3 energy : -107.2974873845752768
|
||
Iter. 4: Coupled cluster CC3 energy : -107.2975869232700461
|
||
Iter. 5: Coupled cluster CC3 energy : -107.2976026869884123
|
||
Iter. 6: Coupled cluster CC3 energy : -107.2975912784155810
|
||
Iter. 7: Coupled cluster CC3 energy : -107.2975916616658907
|
||
Iter. 8: Coupled cluster CC3 energy : -107.2975930593773484
|
||
Iter. 9: Coupled cluster CC3 energy : -107.2975927303512123
|
||
Iter. 10: Coupled cluster CC3 energy : -107.2975928393955627
|
||
Iter. 11: Coupled cluster CC3 energy : -107.2975928802579944
|
||
Iter. 12: Coupled cluster CC3 energy : -107.2975928436739963
|
||
Iter. 13: Coupled cluster CC3 energy : -107.2975928416783660
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.297592841678
|
||
Final 2-norm of the CC vector function: 2.44671714D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9824892127
|
||
|
||
Total RSTAR energy: -107.2864262406
|
||
|
||
Total CC3 energy: -107.2975928417
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 37954
|
||
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= 0.297757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2378631172 6.4725846703
|
||
2 0.2810372825 7.6474134706
|
||
3 0.2910021392 7.9185710148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.059729724523365
|
||
@@ 1 2 -107.016555559207774
|
||
@@ 1 3 -107.006590702512213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0018 %
|
||
|
||
Double Excitation Contribution : 9.9982 %
|
||
|
||
||T1||/||T2|| : 3.0003
|
||
|
||
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 | 57 | | 0.816426 |
|
||
| 1 1 | 2 2 | 58 | | 0.412980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.069043 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.086559 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.065465 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.086559 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.065465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
Printed all single excitations greater than 0.189739
|
||
|
||
Printed all double excitations greater than 0.063240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8491 %
|
||
|
||
Double Excitation Contribution : 9.1509 %
|
||
|
||
||T1||/||T2|| : 3.1509
|
||
|
||
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 | 113 | | -0.534870 |
|
||
| 2 2 | 2 1 | 114 | | 0.348530 |
|
||
| 3 3 | 1 1 | 144 | | 0.534870 |
|
||
| 3 3 | 2 1 | 145 | | -0.348530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069323 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9081
|
||
|
||
Printed all single excitations greater than 0.190630
|
||
|
||
Printed all double excitations greater than 0.060501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1603 %
|
||
|
||
Double Excitation Contribution : 10.8397 %
|
||
|
||
||T1||/||T2|| : 2.8680
|
||
|
||
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 | 113 | | 0.566237 |
|
||
| 2 2 | 2 1 | 114 | | -0.320083 |
|
||
| 3 3 | 1 1 | 144 | | 0.566237 |
|
||
| 3 3 | 2 1 | 145 | | -0.320083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071488 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9254
|
||
|
||
Printed all single excitations greater than 0.188849
|
||
|
||
Printed all double excitations greater than 0.065847
|
||
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= 0.291002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237892 6.473378
|
||
2 0.281053 7.647845
|
||
3 0.291043 7.919676
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.006550090542873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0373 %
|
||
|
||
Double Excitation Contribution : 9.9627 %
|
||
|
||
||T1||/||T2|| : 3.0062
|
||
|
||
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 | 57 | | 0.816589 |
|
||
| 1 1 | 2 2 | 58 | | 0.413053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.068947 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.086311 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.065370 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.086311 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.065370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
Printed all single excitations greater than 0.189776
|
||
|
||
Printed all double excitations greater than 0.063128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8735 %
|
||
|
||
Double Excitation Contribution : 9.1265 %
|
||
|
||
||T1||/||T2|| : 3.1555
|
||
|
||
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 | 113 | | -0.534972 |
|
||
| 2 2 | 2 1 | 114 | | 0.348546 |
|
||
| 3 3 | 1 1 | 144 | | 0.534972 |
|
||
| 3 3 | 2 1 | 145 | | -0.348546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069194 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9083
|
||
|
||
Printed all single excitations greater than 0.190655
|
||
|
||
Printed all double excitations greater than 0.060420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2003 %
|
||
|
||
Double Excitation Contribution : 10.7997 %
|
||
|
||
||T1||/||T2|| : 2.8739
|
||
|
||
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 | 113 | | 0.566371 |
|
||
| 2 2 | 2 1 | 114 | | -0.320141 |
|
||
| 3 3 | 1 1 | 144 | | 0.566371 |
|
||
| 3 3 | 2 1 | 145 | | -0.320141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071331 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065726
|
||
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= 0.281053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237938 6.474612
|
||
2 0.281075 7.648441
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.016517807345053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0886 %
|
||
|
||
Double Excitation Contribution : 9.9114 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
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 | 57 | | 0.816829 |
|
||
| 1 1 | 2 2 | 58 | | 0.413159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.068813 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.085948 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.065229 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.085948 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.065229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9306
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9090 %
|
||
|
||
Double Excitation Contribution : 9.0910 %
|
||
|
||
||T1||/||T2|| : 3.1623
|
||
|
||
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 | 113 | | -0.535105 |
|
||
| 2 2 | 2 1 | 114 | | 0.348584 |
|
||
| 3 3 | 1 1 | 144 | | 0.535105 |
|
||
| 3 3 | 2 1 | 145 | | -0.348584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069003 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9084
|
||
|
||
Printed all single excitations greater than 0.190692
|
||
|
||
Printed all double excitations greater than 0.060302
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.237938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238132 6.479889
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238132 6.479888
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.059461313781185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2989 %
|
||
|
||
Double Excitation Contribution : 9.7011 %
|
||
|
||
||T1||/||T2|| : 3.0509
|
||
|
||
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 | 57 | | 0.817617 |
|
||
| 1 1 | 2 2 | 58 | | 0.413665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.068255 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.084426 |
|
||
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064622 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.084426 |
|
||
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9311
|
||
|
||
Printed all single excitations greater than 0.190052
|
||
|
||
Printed all double excitations greater than 0.062293
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 75734
|
||
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= 0.281079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2353764671 6.4049194809
|
||
2 0.2755407870 7.4978462193
|
||
3 0.2793532217 7.6015878473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.062216374554211
|
||
@@ 1 2 -107.022052054726728
|
||
@@ 1 3 -107.018239619929759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3388 % / 2.4238 %
|
||
|
||
||T1||/||T2|| : 5.0574
|
||
|
||
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 | 57 | | 0.828826 |
|
||
| 1 1 | 2 2 | 58 | | 0.430780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040483 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043473 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040483 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
|
||
Printed all double excitations greater than 0.038795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3003 % / 1.7633 %
|
||
|
||
||T1||/||T2|| : 5.6251
|
||
|
||
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 | 113 | | 0.530104 |
|
||
| 2 2 | 2 1 | 114 | | -0.363409 |
|
||
| 2 2 | 3 1 | 115 | | 0.214888 |
|
||
| 3 3 | 1 1 | 144 | | 0.530104 |
|
||
| 3 3 | 2 1 | 145 | | -0.363409 |
|
||
| 3 3 | 3 1 | 146 | | 0.214888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008149 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010807 |
|
||
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.008369 |
|
||
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007155 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011599 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.011985 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007687 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008215 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009421 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010203 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014163 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014834 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.010023 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010461 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016470 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018052 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010711 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011774 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010059 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011004 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008056 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008540 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010860 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012588 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007404 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008505 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011403 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013181 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008221 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009310 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008149 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010807 |
|
||
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.008369 |
|
||
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007155 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011599 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011985 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.007687 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008215 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009421 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010203 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014163 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.014834 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010023 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.010461 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016470 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018052 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010711 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011774 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010059 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011004 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008056 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008540 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010860 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012588 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007404 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008505 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011403 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013181 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008221 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009310 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007894 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024934 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009219 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022857 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019381 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009180 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007513 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013717 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015012 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012167 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026721 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.024200 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007251 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028956 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022359 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.012520 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008154 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018612 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019218 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013418 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015514 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007209 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.024200 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007251 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020840 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020837 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012176 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010515 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013107 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012578 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008097 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009487 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028956 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022359 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020837 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012176 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015773 |
|
||
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007593 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007422 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012520 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008154 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010515 |
|
||
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007593 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018612 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019218 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013107 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012578 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007422 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013418 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015514 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008097 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009487 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007209 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.007894 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024934 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009219 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022857 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019381 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009180 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007513 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013717 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015012 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.196913
|
||
|
||
|
||
Printed all double excitations greater than 0.007001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8399 % / 2.3734 %
|
||
|
||
||T1||/||T2|| : 5.4882
|
||
|
||
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 | 113 | | 0.544480 |
|
||
| 2 2 | 2 1 | 114 | | -0.361446 |
|
||
| 3 3 | 1 1 | 144 | | -0.544480 |
|
||
| 3 3 | 2 1 | 145 | | 0.361446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008539 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008433 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008904 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011685 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012542 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007383 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008447 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009733 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010455 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014222 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015534 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.009606 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010772 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016725 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018773 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010415 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011960 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010126 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011463 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007783 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008719 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011056 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013041 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007237 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008586 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011564 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013657 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007998 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009407 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008539 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.008433 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008904 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.011685 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.012542 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.007383 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.008447 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009733 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010455 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.014222 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.015534 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009606 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010772 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016725 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018773 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010415 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.011960 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010126 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011463 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.007783 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008719 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011056 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013041 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007237 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008586 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011564 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013657 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007998 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009407 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008430 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026261 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009676 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023785 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020064 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009508 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007768 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014203 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015264 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012253 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.028815 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.007341 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026048 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.021955 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.031753 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007937 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013768 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017909 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021503 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013766 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016161 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007829 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.007341 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026048 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.022096 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011690 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022280 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.011189 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011545 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014651 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007995 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009599 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021955 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.031753 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011690 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022280 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016166 |
|
||
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008006 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007782 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007937 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013768 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.011189 |
|
||
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008006 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017909 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021503 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011545 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014651 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007782 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.013766 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.016161 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.007995 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009599 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.007829 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008430 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026261 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009676 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023785 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.020064 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009508 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007768 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014203 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015264 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
|
||
Printed all double excitations greater than 0.007170
|
||
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= 0.279353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235384 6.405137
|
||
2 0.275540 7.497838
|
||
3 0.279361 7.601808
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.018231535684080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2412 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3372 % / 2.4216 %
|
||
|
||
||T1||/||T2|| : 5.0601
|
||
|
||
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 | 57 | | 0.828849 |
|
||
| 1 1 | 2 2 | 58 | | 0.430772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040454 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043443 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040454 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.196205
|
||
|
||
|
||
Printed all double excitations greater than 0.038775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9387 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2989 % / 1.7623 %
|
||
|
||
||T1||/||T2|| : 5.6273
|
||
|
||
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 | 113 | | 0.530122 |
|
||
| 2 2 | 2 1 | 114 | | -0.363401 |
|
||
| 2 2 | 3 1 | 115 | | 0.214900 |
|
||
| 3 3 | 1 1 | 144 | | 0.530122 |
|
||
| 3 3 | 2 1 | 145 | | -0.363401 |
|
||
| 3 3 | 3 1 | 146 | | 0.214900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008148 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010799 |
|
||
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.008363 |
|
||
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007151 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011591 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.011976 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007682 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008210 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009416 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010198 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014156 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014826 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.010018 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010456 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016465 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018045 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010707 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011770 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010056 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011001 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008053 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008537 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010858 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012586 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007401 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008503 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011402 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013180 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008219 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009308 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008148 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010799 |
|
||
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.008363 |
|
||
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007151 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011591 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011976 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.007682 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008210 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009416 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010198 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014156 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.014826 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010018 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.010456 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016465 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018045 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010707 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011770 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010056 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011001 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008053 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008537 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010858 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012586 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007401 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008503 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011402 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013180 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008219 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009308 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007888 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024920 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009215 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022850 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019378 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009180 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007515 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013707 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015008 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012165 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026701 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.024182 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007247 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028938 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022345 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.012511 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008151 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018602 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019213 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013414 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015511 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007208 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.024182 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007247 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020823 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020824 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012168 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010508 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013100 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012574 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008094 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009485 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028938 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022345 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020824 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012168 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015767 |
|
||
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007588 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007419 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012511 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008151 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010508 |
|
||
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007588 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018602 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019213 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013100 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012574 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007419 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013414 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015511 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008094 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009485 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007208 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.007888 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024920 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009215 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022850 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019378 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009180 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007515 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013707 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015008 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.196915
|
||
|
||
|
||
Printed all double excitations greater than 0.006999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8392 % / 2.3715 %
|
||
|
||
||T1||/||T2|| : 5.4905
|
||
|
||
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 | 113 | | 0.544511 |
|
||
| 2 2 | 2 1 | 114 | | -0.361424 |
|
||
| 3 3 | 1 1 | 144 | | -0.544511 |
|
||
| 3 3 | 2 1 | 145 | | 0.361424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008538 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008424 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008896 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011677 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012533 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007378 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008440 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009727 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010449 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014216 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015526 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.009601 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010766 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016719 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018768 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010410 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011955 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010124 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011460 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007780 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008716 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011053 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013038 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007234 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008583 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011563 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013656 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007996 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009404 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008538 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.008424 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008896 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.011677 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.012533 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.007378 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.008440 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009727 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010449 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.014216 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.015526 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009601 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010766 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016719 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018768 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010410 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.011955 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010124 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011460 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.007780 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008716 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011053 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013038 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007234 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008583 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011563 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013656 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007996 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009404 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008429 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026247 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009671 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023780 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020062 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009507 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007768 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014194 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015257 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012250 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.028791 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.007335 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026027 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.021940 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.031736 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007931 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013760 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017901 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021497 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013762 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016160 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007827 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.007335 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026027 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.022078 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011679 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022267 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.011182 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011538 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014646 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007991 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009596 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021940 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.031736 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011679 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022267 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016163 |
|
||
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008002 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007781 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007931 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013760 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.011182 |
|
||
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008002 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017901 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021497 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011538 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014646 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007781 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.013762 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.016160 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.007991 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009596 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.007827 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008429 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026247 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009671 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023780 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.020062 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009507 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007768 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014194 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015257 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
|
||
Printed all double excitations greater than 0.007167
|
||
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= 0.275540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235405 6.405686
|
||
2 0.275549 7.498078
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.022043523022191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2499 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3335 % / 2.4166 %
|
||
|
||
||T1||/||T2|| : 5.0662
|
||
|
||
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 | 57 | | 0.828888 |
|
||
| 1 1 | 2 2 | 58 | | 0.430778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040382 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043372 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040382 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.196214
|
||
|
||
|
||
Printed all double excitations greater than 0.038730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9442 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2960 % / 1.7598 %
|
||
|
||
||T1||/||T2|| : 5.6324
|
||
|
||
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 | 113 | | 0.530153 |
|
||
| 2 2 | 2 1 | 114 | | -0.363390 |
|
||
| 2 2 | 3 1 | 115 | | 0.214903 |
|
||
| 3 3 | 1 1 | 144 | | 0.530153 |
|
||
| 3 3 | 2 1 | 145 | | -0.363390 |
|
||
| 3 3 | 3 1 | 146 | | 0.214903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008146 |
|
||
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010778 |
|
||
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.008350 |
|
||
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007139 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011571 |
|
||
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.011958 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007670 |
|
||
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008198 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009401 |
|
||
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010183 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014139 |
|
||
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014810 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.010008 |
|
||
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010445 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016449 |
|
||
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018030 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010697 |
|
||
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011761 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010049 |
|
||
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010994 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008048 |
|
||
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008531 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010852 |
|
||
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012580 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007397 |
|
||
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008499 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011398 |
|
||
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013176 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008217 |
|
||
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009305 |
|
||
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008146 |
|
||
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010778 |
|
||
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.008350 |
|
||
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007139 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011571 |
|
||
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011958 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.007670 |
|
||
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008198 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009401 |
|
||
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010183 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014139 |
|
||
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.014810 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010008 |
|
||
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.010445 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016449 |
|
||
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018030 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010697 |
|
||
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011761 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010049 |
|
||
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010994 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008048 |
|
||
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008531 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010852 |
|
||
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012580 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007397 |
|
||
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008499 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011398 |
|
||
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013176 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008217 |
|
||
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009305 |
|
||
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007878 |
|
||
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024889 |
|
||
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009204 |
|
||
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022837 |
|
||
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019372 |
|
||
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009177 |
|
||
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007514 |
|
||
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013692 |
|
||
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014998 |
|
||
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012161 |
|
||
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026644 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.024136 |
|
||
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007235 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028895 |
|
||
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022313 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.012492 |
|
||
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008140 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018587 |
|
||
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019198 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013409 |
|
||
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015505 |
|
||
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007206 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.024136 |
|
||
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007235 |
|
||
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020788 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020796 |
|
||
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012150 |
|
||
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010494 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013090 |
|
||
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012565 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008091 |
|
||
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009481 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028895 |
|
||
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022313 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020796 |
|
||
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012150 |
|
||
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015754 |
|
||
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007581 |
|
||
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007415 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012492 |
|
||
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008140 |
|
||
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010494 |
|
||
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007581 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018587 |
|
||
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019198 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013090 |
|
||
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012565 |
|
||
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007415 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013409 |
|
||
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015505 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008091 |
|
||
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009481 |
|
||
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007206 |
|
||
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.007878 |
|
||
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024889 |
|
||
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009204 |
|
||
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022837 |
|
||
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019372 |
|
||
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009177 |
|
||
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007514 |
|
||
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013692 |
|
||
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014998 |
|
||
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.196920
|
||
|
||
|
||
Printed all double excitations greater than 0.006992
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235527 6.409013
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235528 6.409053
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.062064461157632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3373 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2936 % / 2.3691 %
|
||
|
||
||T1||/||T2|| : 5.1286
|
||
|
||
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 | 57 | | 0.829045 |
|
||
| 1 1 | 2 2 | 58 | | 0.430983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039610 |
|
||
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042652 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039610 |
|
||
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
|
||
Printed all single excitations greater than 0.196303
|
||
|
||
|
||
Printed all double excitations greater than 0.038276
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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= 0.304804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2209835861 6.0132692656
|
||
2 0.2983137199 8.1175292476
|
||
3 0.3021043082 8.2206764020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.076609255572791
|
||
@@ 2 2 -106.999279121767216
|
||
@@ 2 3 -106.995488533474756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9011 %
|
||
|
||
Double Excitation Contribution : 10.0989 %
|
||
|
||
||T1||/||T2|| : 2.9836
|
||
|
||
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 | 63 | | 0.814055 |
|
||
| 1 2 | 2 1 | 64 | | 0.409800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096206 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076244 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086848 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.189632
|
||
|
||
Printed all double excitations greater than 0.063558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6862 %
|
||
|
||
Double Excitation Contribution : 9.3138 %
|
||
|
||
||T1||/||T2|| : 3.1204
|
||
|
||
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 | 32 | | 0.747736 |
|
||
| 2 1 | 2 2 | 33 | | -0.502557 |
|
||
| 2 1 | 3 2 | 34 | | 0.245207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077855 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076788 |
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.190459
|
||
|
||
Printed all double excitations greater than 0.061037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6106 %
|
||
|
||
Double Excitation Contribution : 9.3894 %
|
||
|
||
||T1||/||T2|| : 3.1065
|
||
|
||
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 | 63 | | 0.233048 |
|
||
| 1 2 | 2 1 | 64 | | -0.190393 |
|
||
| 1 2 | 3 1 | 65 | | 0.781553 |
|
||
| 1 2 | 4 1 | 66 | | 0.313974 |
|
||
| 1 2 | 7 1 | 69 | | 0.294124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.079960 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.090299 |
|
||
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.070027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.190379
|
||
|
||
Printed all double excitations greater than 0.061284
|
||
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= 0.302104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220998 6.013651
|
||
2 0.298325 8.117827
|
||
3 0.302113 8.220922
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.995479512320188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9143 %
|
||
|
||
Double Excitation Contribution : 10.0857 %
|
||
|
||
||T1||/||T2|| : 2.9858
|
||
|
||
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 | 63 | | 0.814115 |
|
||
| 1 2 | 2 1 | 64 | | 0.409833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096124 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076208 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086764 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.189646
|
||
|
||
Printed all double excitations greater than 0.063516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6974 %
|
||
|
||
Double Excitation Contribution : 9.3026 %
|
||
|
||
||T1||/||T2|| : 3.1225
|
||
|
||
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 | 32 | | 0.747805 |
|
||
| 2 1 | 2 2 | 33 | | -0.502553 |
|
||
| 2 1 | 3 2 | 34 | | 0.245205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077784 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076718 |
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.190470
|
||
|
||
Printed all double excitations greater than 0.061000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6216 %
|
||
|
||
Double Excitation Contribution : 9.3784 %
|
||
|
||
||T1||/||T2|| : 3.1085
|
||
|
||
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 | 63 | | 0.233102 |
|
||
| 1 2 | 2 1 | 64 | | -0.190403 |
|
||
| 1 2 | 3 1 | 65 | | 0.781593 |
|
||
| 1 2 | 4 1 | 66 | | 0.313979 |
|
||
| 1 2 | 7 1 | 69 | | 0.294136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.079885 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.090224 |
|
||
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.069995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.190391
|
||
|
||
Printed all double excitations greater than 0.061248
|
||
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= 0.298325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221008 6.013928
|
||
2 0.298330 8.117981
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.999262516690592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9331 %
|
||
|
||
Double Excitation Contribution : 10.0669 %
|
||
|
||
||T1||/||T2|| : 2.9889
|
||
|
||
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 | 63 | | 0.814203 |
|
||
| 1 2 | 2 1 | 64 | | 0.409874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096001 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076160 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086614 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.189666
|
||
|
||
Printed all double excitations greater than 0.063457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7128 %
|
||
|
||
Double Excitation Contribution : 9.2872 %
|
||
|
||
||T1||/||T2|| : 3.1253
|
||
|
||
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 | 32 | | 0.747893 |
|
||
| 2 1 | 2 2 | 33 | | -0.502551 |
|
||
| 2 1 | 3 2 | 34 | | 0.245235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077669 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076600 |
|
||
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.190487
|
||
|
||
Printed all double excitations greater than 0.060950
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221285 6.021462
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221284 6.021457
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.076308346323131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2841 %
|
||
|
||
Double Excitation Contribution : 9.7159 %
|
||
|
||
||T1||/||T2|| : 3.0483
|
||
|
||
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 | 63 | | 0.815707 |
|
||
| 1 2 | 2 1 | 64 | | 0.410634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093717 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075228 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083983 |
|
||
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9271
|
||
|
||
Printed all single excitations greater than 0.190036
|
||
|
||
Printed all double excitations greater than 0.062341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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= 0.301033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2196005006 5.9756335939
|
||
2 0.2967488867 8.0749479692
|
||
3 0.2990167087 8.1366585454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.077992341102870
|
||
@@ 2 2 -107.000843955003717
|
||
@@ 2 3 -106.998576132986429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2939 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1038 % / 2.6024 %
|
||
|
||
||T1||/||T2|| : 5.0973
|
||
|
||
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 | 63 | | 0.832022 |
|
||
| 1 2 | 2 1 | 64 | | 0.427348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048338 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038590 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040818 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
|
||
Printed all double excitations greater than 0.038503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6080 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0338 % / 2.3582 %
|
||
|
||
||T1||/||T2|| : 5.3368
|
||
|
||
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 | 32 | | 0.741643 |
|
||
| 2 1 | 2 2 | 33 | | -0.511300 |
|
||
| 2 1 | 3 2 | 34 | | 0.256911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037696 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0223 % / 2.3931 %
|
||
|
||
||T1||/||T2|| : 5.3178
|
||
|
||
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 | 63 | | 0.258137 |
|
||
| 1 2 | 3 1 | 65 | | 0.761712 |
|
||
| 1 2 | 4 1 | 66 | | 0.326350 |
|
||
| 1 2 | 7 1 | 69 | | 0.321416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.038997 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.042461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9273
|
||
|
||
|
||
Printed all single excitations greater than 0.196555
|
||
|
||
|
||
Printed all double excitations greater than 0.036962
|
||
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= 0.299017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219613 5.975973
|
||
2 0.296758 8.075196
|
||
3 0.299025 8.136877
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.998568112599969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2981 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1024 % / 2.5995 %
|
||
|
||
||T1||/||T2|| : 5.1003
|
||
|
||
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 | 63 | | 0.832034 |
|
||
| 1 2 | 2 1 | 64 | | 0.427368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048304 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038573 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040782 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.196263
|
||
|
||
|
||
Printed all double excitations greater than 0.038481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6115 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0325 % / 2.3560 %
|
||
|
||
||T1||/||T2|| : 5.3396
|
||
|
||
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 | 32 | | 0.741673 |
|
||
| 2 1 | 2 2 | 33 | | -0.511309 |
|
||
| 2 1 | 3 2 | 34 | | 0.256905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037666 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.196582
|
||
|
||
|
||
Printed all double excitations greater than 0.036816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5881 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0211 % / 2.3908 %
|
||
|
||
||T1||/||T2|| : 5.3206
|
||
|
||
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 | 63 | | 0.258184 |
|
||
| 1 2 | 3 1 | 65 | | 0.761755 |
|
||
| 1 2 | 4 1 | 66 | | 0.326355 |
|
||
| 1 2 | 7 1 | 69 | | 0.321421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.038969 |
|
||
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.042432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
|
||
Printed all single excitations greater than 0.196558
|
||
|
||
|
||
Printed all double excitations greater than 0.036943
|
||
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= 0.296758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219620 5.976172
|
||
2 0.296763 8.075332
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.000829839654315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3030 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1006 % / 2.5964 %
|
||
|
||
||T1||/||T2|| : 5.1038
|
||
|
||
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 | 63 | | 0.832063 |
|
||
| 1 2 | 2 1 | 64 | | 0.427376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048263 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038558 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040736 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
|
||
Printed all single excitations greater than 0.196268
|
||
|
||
|
||
Printed all double excitations greater than 0.038455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6155 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0311 % / 2.3534 %
|
||
|
||
||T1||/||T2|| : 5.3429
|
||
|
||
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 | 32 | | 0.741693 |
|
||
| 2 1 | 2 2 | 33 | | -0.511320 |
|
||
| 2 1 | 3 2 | 34 | | 0.256908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037631 |
|
||
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.196586
|
||
|
||
|
||
Printed all double excitations greater than 0.036794
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219844 5.982271
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219847 5.982342
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.077745795770738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0470 % / 2.4981 %
|
||
|
||
||T1||/||T2|| : 5.2161
|
||
|
||
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 | 63 | | 0.832467 |
|
||
| 1 2 | 2 1 | 64 | | 0.427716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.047035 |
|
||
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038034 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039263 |
|
||
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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= 0.304804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2209835861 6.0132692656
|
||
2 0.2983137199 8.1175292476
|
||
3 0.3021043082 8.2206764020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.076609255572805
|
||
@@ 3 2 -106.999279121767216
|
||
@@ 3 3 -106.995488533474770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9011 %
|
||
|
||
Double Excitation Contribution : 10.0989 %
|
||
|
||
||T1||/||T2|| : 2.9836
|
||
|
||
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 | 79 | | 0.814055 |
|
||
| 1 3 | 2 1 | 80 | | 0.409800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086848 |
|
||
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065008 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096206 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.189632
|
||
|
||
Printed all double excitations greater than 0.063558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6862 %
|
||
|
||
Double Excitation Contribution : 9.3138 %
|
||
|
||
||T1||/||T2|| : 3.1204
|
||
|
||
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 | 32 | | 0.747736 |
|
||
| 3 1 | 2 2 | 33 | | -0.502557 |
|
||
| 3 1 | 3 2 | 34 | | 0.245207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076788 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077855 |
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.190459
|
||
|
||
Printed all double excitations greater than 0.061037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6106 %
|
||
|
||
Double Excitation Contribution : 9.3894 %
|
||
|
||
||T1||/||T2|| : 3.1065
|
||
|
||
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 | 79 | | 0.233048 |
|
||
| 1 3 | 2 1 | 80 | | -0.190393 |
|
||
| 1 3 | 3 1 | 81 | | 0.781553 |
|
||
| 1 3 | 4 1 | 82 | | 0.313974 |
|
||
| 1 3 | 7 1 | 85 | | 0.294124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.079960 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.090299 |
|
||
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.070027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.190379
|
||
|
||
Printed all double excitations greater than 0.061284
|
||
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= 0.302104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220998 6.013651
|
||
2 0.298325 8.117827
|
||
3 0.302113 8.220922
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.995479512320216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9143 %
|
||
|
||
Double Excitation Contribution : 10.0857 %
|
||
|
||
||T1||/||T2|| : 2.9858
|
||
|
||
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 | 79 | | 0.814115 |
|
||
| 1 3 | 2 1 | 80 | | 0.409833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086764 |
|
||
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064973 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096124 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.189646
|
||
|
||
Printed all double excitations greater than 0.063516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6974 %
|
||
|
||
Double Excitation Contribution : 9.3026 %
|
||
|
||
||T1||/||T2|| : 3.1225
|
||
|
||
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 | 32 | | 0.747805 |
|
||
| 3 1 | 2 2 | 33 | | -0.502553 |
|
||
| 3 1 | 3 2 | 34 | | 0.245205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076718 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077784 |
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.190470
|
||
|
||
Printed all double excitations greater than 0.061000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6216 %
|
||
|
||
Double Excitation Contribution : 9.3784 %
|
||
|
||
||T1||/||T2|| : 3.1085
|
||
|
||
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 | 79 | | 0.233102 |
|
||
| 1 3 | 2 1 | 80 | | -0.190403 |
|
||
| 1 3 | 3 1 | 81 | | 0.781593 |
|
||
| 1 3 | 4 1 | 82 | | 0.313979 |
|
||
| 1 3 | 7 1 | 85 | | 0.294136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.079885 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.090224 |
|
||
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.069995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.190391
|
||
|
||
Printed all double excitations greater than 0.061248
|
||
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= 0.298325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221008 6.013928
|
||
2 0.298330 8.117981
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.999262516690592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9331 %
|
||
|
||
Double Excitation Contribution : 10.0669 %
|
||
|
||
||T1||/||T2|| : 2.9889
|
||
|
||
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 | 79 | | 0.814203 |
|
||
| 1 3 | 2 1 | 80 | | 0.409874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086614 |
|
||
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064918 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096001 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.189666
|
||
|
||
Printed all double excitations greater than 0.063457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7128 %
|
||
|
||
Double Excitation Contribution : 9.2872 %
|
||
|
||
||T1||/||T2|| : 3.1253
|
||
|
||
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 | 32 | | 0.747893 |
|
||
| 3 1 | 2 2 | 33 | | -0.502551 |
|
||
| 3 1 | 3 2 | 34 | | 0.245235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076600 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077669 |
|
||
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.190487
|
||
|
||
Printed all double excitations greater than 0.060950
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221285 6.021462
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221284 6.021457
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.076308346323145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2841 %
|
||
|
||
Double Excitation Contribution : 9.7159 %
|
||
|
||
||T1||/||T2|| : 3.0483
|
||
|
||
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 | 79 | | 0.815707 |
|
||
| 1 3 | 2 1 | 80 | | 0.410634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083983 |
|
||
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063865 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093717 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9271
|
||
|
||
Printed all single excitations greater than 0.190036
|
||
|
||
Printed all double excitations greater than 0.062341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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= 0.301033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2196005006 5.9756335939
|
||
2 0.2967488867 8.0749479692
|
||
3 0.2990167087 8.1366585454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.077992341102885
|
||
@@ 3 2 -107.000843955003717
|
||
@@ 3 3 -106.998576132986443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2939 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1038 % / 2.6024 %
|
||
|
||
||T1||/||T2|| : 5.0973
|
||
|
||
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 | 79 | | 0.832022 |
|
||
| 1 3 | 2 1 | 80 | | 0.427348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044294 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048338 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038590 |
|
||
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
|
||
Printed all double excitations greater than 0.038503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6080 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0338 % / 2.3582 %
|
||
|
||
||T1||/||T2|| : 5.3368
|
||
|
||
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 | 32 | | 0.741643 |
|
||
| 3 1 | 2 2 | 33 | | -0.511300 |
|
||
| 3 1 | 3 2 | 34 | | 0.256911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037954 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0223 % / 2.3931 %
|
||
|
||
||T1||/||T2|| : 5.3178
|
||
|
||
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 | 79 | | 0.258137 |
|
||
| 1 3 | 3 1 | 81 | | 0.761712 |
|
||
| 1 3 | 4 1 | 82 | | 0.326350 |
|
||
| 1 3 | 7 1 | 85 | | 0.321416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.038997 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.042461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9273
|
||
|
||
|
||
Printed all single excitations greater than 0.196555
|
||
|
||
|
||
Printed all double excitations greater than 0.036962
|
||
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= 0.299017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219613 5.975973
|
||
2 0.296758 8.075196
|
||
3 0.299025 8.136877
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.998568112599997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2981 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1024 % / 2.5995 %
|
||
|
||
||T1||/||T2|| : 5.1003
|
||
|
||
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 | 79 | | 0.832034 |
|
||
| 1 3 | 2 1 | 80 | | 0.427368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044257 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048304 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038573 |
|
||
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.196263
|
||
|
||
|
||
Printed all double excitations greater than 0.038481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6115 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0325 % / 2.3560 %
|
||
|
||
||T1||/||T2|| : 5.3396
|
||
|
||
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 | 32 | | 0.741673 |
|
||
| 3 1 | 2 2 | 33 | | -0.511309 |
|
||
| 3 1 | 3 2 | 34 | | 0.256905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037924 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.196582
|
||
|
||
|
||
Printed all double excitations greater than 0.036816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5881 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0211 % / 2.3908 %
|
||
|
||
||T1||/||T2|| : 5.3206
|
||
|
||
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 | 79 | | 0.258184 |
|
||
| 1 3 | 3 1 | 81 | | 0.761755 |
|
||
| 1 3 | 4 1 | 82 | | 0.326355 |
|
||
| 1 3 | 7 1 | 85 | | 0.321421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.038969 |
|
||
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.042432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
|
||
Printed all single excitations greater than 0.196558
|
||
|
||
|
||
Printed all double excitations greater than 0.036943
|
||
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= 0.296758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219620 5.976172
|
||
2 0.296763 8.075332
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.000829839654315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3030 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1006 % / 2.5964 %
|
||
|
||
||T1||/||T2|| : 5.1038
|
||
|
||
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 | 79 | | 0.832063 |
|
||
| 1 3 | 2 1 | 80 | | 0.427376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044213 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048263 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038558 |
|
||
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
|
||
Printed all single excitations greater than 0.196268
|
||
|
||
|
||
Printed all double excitations greater than 0.038455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6155 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0311 % / 2.3534 %
|
||
|
||
||T1||/||T2|| : 5.3429
|
||
|
||
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 | 32 | | 0.741693 |
|
||
| 3 1 | 2 2 | 33 | | -0.511320 |
|
||
| 3 1 | 3 2 | 34 | | 0.256908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037890 |
|
||
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.196586
|
||
|
||
|
||
Printed all double excitations greater than 0.036794
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219844 5.982271
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219847 5.982342
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.077745795770753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0470 % / 2.4981 %
|
||
|
||
||T1||/||T2|| : 5.2161
|
||
|
||
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 | 79 | | 0.832467 |
|
||
| 1 3 | 2 1 | 80 | | 0.427716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042839 |
|
||
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.047035 |
|
||
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038034 |
|
||
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34406
|
||
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= 0.358326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2808870059 7.6433242375
|
||
2 0.2821906931 7.6787993694
|
||
3 0.3550573022 9.6616006677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.016705835763062
|
||
@@ 4 2 -107.015402148614911
|
||
@@ 4 3 -106.942535539442346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2709 %
|
||
|
||
Double Excitation Contribution : 9.7291 %
|
||
|
||
||T1||/||T2|| : 3.0460
|
||
|
||
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 | 64 | | 0.533255 |
|
||
| 2 3 | 2 1 | 65 | | -0.347380 |
|
||
| 3 2 | 1 1 | 33 | | 0.533256 |
|
||
| 3 2 | 2 1 | 34 | | -0.347379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013932 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026886 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.020216 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024092 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.039027 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017016 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018175 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014569 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016837 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013312 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031471 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037161 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062061 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025185 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048810 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039575 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019116 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015119 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012979 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031695 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023767 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012904 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.020023 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023269 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035591 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016034 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016737 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012779 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018231 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013561 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025398 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021192 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012656 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031167 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013962 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037512 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022740 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025812 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030667 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035389 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056818 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023036 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042047 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032052 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015315 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016550 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013330 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021060 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023363 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016932 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016639 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018150 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027595 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018628 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018231 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.013561 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.025398 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021192 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012656 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.031167 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013962 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.037512 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031471 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037161 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062061 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.025185 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048809 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039575 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019116 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015119 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012979 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016550 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.013330 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021060 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023363 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016932 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016639 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018150 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024092 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.039027 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017016 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031695 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023767 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012904 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022740 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025812 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026886 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.020023 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016737 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012779 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013932 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016837 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013312 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030667 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035389 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056818 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.023036 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042047 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.032052 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015315 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023269 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.035592 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016034 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027595 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018628 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.020216 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018175 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.190022
|
||
|
||
Printed all double excitations greater than 0.012477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4321 %
|
||
|
||
Double Excitation Contribution : 9.5679 %
|
||
|
||
||T1||/||T2|| : 3.0743
|
||
|
||
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 | 64 | | -0.535778 |
|
||
| 2 3 | 2 1 | 65 | | 0.346224 |
|
||
| 3 2 | 1 1 | 33 | | 0.535774 |
|
||
| 3 2 | 2 1 | 34 | | -0.346220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013976 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026994 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018668 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023031 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038117 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016666 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016129 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013658 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016898 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013363 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030779 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036690 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061842 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025049 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048811 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039668 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019126 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015130 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013009 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031291 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023545 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012768 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019845 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023031 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035369 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015872 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016129 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012512 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018288 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013603 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025492 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021273 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012724 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031285 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.014009 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037671 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022823 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012443 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025924 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030779 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035513 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.057067 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023123 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042254 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032259 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015390 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016454 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013250 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020955 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023252 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016863 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016572 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018077 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027479 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018643 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.018288 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013603 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.025493 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.021274 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012725 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.031285 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.014009 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037671 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.030779 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036690 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.061842 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025049 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048811 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.039669 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.019126 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015130 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013009 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.016454 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013251 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020956 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.023253 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016863 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016572 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018077 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023031 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038117 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016666 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031291 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023545 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012768 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.022823 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012443 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025924 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026994 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019845 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.016129 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012512 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013976 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016898 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013363 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.030779 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035513 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.057068 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023123 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042254 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.032259 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015390 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023032 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035370 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015872 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027479 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018643 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018668 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.016129 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.190192
|
||
|
||
Printed all double excitations greater than 0.012373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2526 %
|
||
|
||
Double Excitation Contribution : 9.7474 %
|
||
|
||
||T1||/||T2|| : 3.0429
|
||
|
||
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 | 64 | | 0.386487 |
|
||
| 2 3 | 2 1 | 65 | | 0.515083 |
|
||
| 3 2 | 1 1 | 33 | | 0.386817 |
|
||
| 3 2 | 2 1 | 34 | | 0.515527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018925 |
|
||
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.013366 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016212 |
|
||
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012943 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.028775 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035786 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.058730 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024415 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018686 |
|
||
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015908 |
|
||
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.012574 |
|
||
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016715 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012503 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023491 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026503 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.046403 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.017250 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035395 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.030953 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013397 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046842 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.037784 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018603 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014785 |
|
||
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012497 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026653 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034435 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.053284 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022535 |
|
||
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013981 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013476 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.018150 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015790 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.021585 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028386 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014163 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.019024 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022999 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024178 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.042551 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014940 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030018 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025721 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.017100 |
|
||
| 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.012786 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.024152 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.020011 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.029999 |
|
||
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.013601 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.035805 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.022502 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025051 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026314 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040246 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.030361 |
|
||
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014995 |
|
||
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.012549 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013464 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.018135 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.015777 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.021566 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028362 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023471 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026479 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046364 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.017235 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035364 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.030927 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013385 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.017085 |
|
||
| 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.012775 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.024131 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.019994 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.029973 |
|
||
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.013589 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.035774 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.022483 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025030 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026291 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035756 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.058679 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024394 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046802 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.037752 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018587 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014773 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014151 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019008 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018909 |
|
||
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.013354 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016198 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.026630 |
|
||
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.012564 |
|
||
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016701 |
|
||
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013970 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012492 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022979 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024157 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042515 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014927 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029992 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025699 |
|
||
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012932 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034405 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.053238 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022516 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040211 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.030335 |
|
||
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014982 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.028749 |
|
||
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.012539 |
|
||
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018670 |
|
||
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.190003
|
||
|
||
Printed all double excitations greater than 0.012488
|
||
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= 0.355057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280901 7.643692
|
||
2 0.282204 7.679157
|
||
3 0.355066 9.661837
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.942526865522339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2846 %
|
||
|
||
Double Excitation Contribution : 9.7154 %
|
||
|
||
||T1||/||T2|| : 3.0484
|
||
|
||
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 | 64 | | 0.533297 |
|
||
| 2 3 | 2 1 | 65 | | -0.347414 |
|
||
| 3 2 | 1 1 | 33 | | 0.533297 |
|
||
| 3 2 | 2 1 | 34 | | -0.347414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013926 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026877 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.020195 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024069 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038995 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017004 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018165 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014565 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016832 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013310 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031429 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037117 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061998 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025163 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048783 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039562 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019110 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015118 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012978 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031681 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023762 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012900 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.020001 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023244 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035560 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016019 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016729 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012773 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018202 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013542 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025366 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021167 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012639 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031138 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013950 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037483 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022726 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025799 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030622 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035342 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056753 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023011 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042021 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032041 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015310 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016534 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013317 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021045 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023348 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016924 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016633 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018145 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027582 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018624 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018202 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.013542 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.025366 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021167 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012639 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.031138 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013950 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.037483 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031429 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037117 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.061998 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.025163 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048783 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039562 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019110 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015118 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012978 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016534 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.013317 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021045 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023348 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016924 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016633 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018145 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024069 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038995 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017004 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031681 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023762 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012900 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022726 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025799 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026877 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.020001 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016729 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012773 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013926 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016832 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013310 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030622 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035342 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056753 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.023011 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042020 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.032041 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015310 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023244 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.035560 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016019 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027582 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018624 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.020196 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018165 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.190036
|
||
|
||
Printed all double excitations greater than 0.012468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4463 %
|
||
|
||
Double Excitation Contribution : 9.5537 %
|
||
|
||
||T1||/||T2|| : 3.0769
|
||
|
||
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 | 64 | | -0.535848 |
|
||
| 2 3 | 2 1 | 65 | | 0.346217 |
|
||
| 3 2 | 1 1 | 33 | | 0.535849 |
|
||
| 3 2 | 2 1 | 34 | | -0.346217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013971 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026986 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018641 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023003 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038081 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016650 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016121 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013655 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016893 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013360 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030733 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036643 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061780 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025024 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048788 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039658 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019120 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015127 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013009 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031275 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023538 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012764 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019820 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023003 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035332 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015856 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016121 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012508 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018258 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013583 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025461 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021249 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012708 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031257 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013997 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037645 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022810 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012438 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025913 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030733 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035464 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.057003 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023097 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042228 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032248 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015384 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016435 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013237 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020937 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023236 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016853 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016564 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018071 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027462 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018635 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.018258 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013583 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.025461 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.021249 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012708 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.031257 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013997 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037645 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.030733 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036643 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.061780 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025024 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048788 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.039658 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.019120 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015127 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013009 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.016435 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013237 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020937 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.023236 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016853 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016564 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018071 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023003 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038081 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016650 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031275 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023538 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012764 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.022810 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012438 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025913 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026986 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019820 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.016121 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012508 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013971 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016893 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013360 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.030733 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035464 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.057003 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023097 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042228 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.032248 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015384 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023003 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035332 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015856 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027462 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018635 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018641 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.016121 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.190206
|
||
|
||
Printed all double excitations greater than 0.012364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2681 %
|
||
|
||
Double Excitation Contribution : 9.7319 %
|
||
|
||
||T1||/||T2|| : 3.0456
|
||
|
||
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 | 64 | | 0.386519 |
|
||
| 2 3 | 2 1 | 65 | | 0.515122 |
|
||
| 3 2 | 1 1 | 33 | | 0.386848 |
|
||
| 3 2 | 2 1 | 34 | | 0.515565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018922 |
|
||
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.013362 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016211 |
|
||
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012945 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.028729 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035744 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.058669 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024392 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018669 |
|
||
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015903 |
|
||
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.012565 |
|
||
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016701 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012501 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023455 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026456 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.046350 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.017227 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035375 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.030947 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013393 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046817 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.037778 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018597 |
|
||
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014784 |
|
||
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012499 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026603 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034387 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.053219 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022509 |
|
||
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013976 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013441 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.018120 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015765 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.021560 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028363 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014155 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.019016 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022955 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024126 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.042490 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014917 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.029996 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025713 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.017069 |
|
||
| 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.012766 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.024120 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.019984 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.029972 |
|
||
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.013588 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.035778 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.022491 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025043 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026309 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040219 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.030356 |
|
||
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014991 |
|
||
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.012540 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013430 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.018104 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.015751 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.021542 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028339 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023435 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026433 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046310 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.017212 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035344 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.030920 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013381 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.017055 |
|
||
| 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.012755 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.024099 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.019967 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.029946 |
|
||
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.013576 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.035747 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.022472 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025021 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026286 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035715 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.058619 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024372 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046777 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.037746 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018581 |
|
||
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014771 |
|
||
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012488 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014142 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019000 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018906 |
|
||
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.013350 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016197 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.026580 |
|
||
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.012554 |
|
||
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016687 |
|
||
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013964 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012490 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022936 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024105 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042454 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014904 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029971 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025691 |
|
||
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012934 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034358 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.053173 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022489 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040185 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.030329 |
|
||
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014978 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.028704 |
|
||
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.012531 |
|
||
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018654 |
|
||
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.190019
|
||
|
||
Printed all double excitations greater than 0.012478
|
||
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= 0.282204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281075 7.648441
|
||
2 0.282367 7.683583
|
||
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= 0.282367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281075 7.648439
|
||
2 0.282366 7.683581
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.015226410335544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5767 %
|
||
|
||
Double Excitation Contribution : 9.4233 %
|
||
|
||
||T1||/||T2|| : 3.1003
|
||
|
||
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 | 64 | | 0.534175 |
|
||
| 2 3 | 2 1 | 65 | | -0.347864 |
|
||
| 3 2 | 1 1 | 33 | | 0.534175 |
|
||
| 3 2 | 2 1 | 34 | | -0.347864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013823 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026780 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019735 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023543 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038243 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016710 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017995 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014498 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016787 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013348 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030544 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036132 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060664 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024625 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048238 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039401 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019011 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012330 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015121 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013045 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031354 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023668 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012834 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019484 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022663 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034730 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015700 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016555 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012703 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.017391 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.012989 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.024569 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.020526 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012365 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.030467 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013646 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036873 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022467 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012297 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025598 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029601 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034216 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055251 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022405 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041411 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.031867 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015203 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016072 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012970 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020643 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022999 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016749 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016514 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018073 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027220 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018530 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.017391 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012989 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.024569 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020526 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012365 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.030467 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013646 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036873 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030544 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036132 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060664 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.024625 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048238 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039401 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019011 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012330 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015121 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013045 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016072 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012970 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.020643 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022999 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016749 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016514 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018073 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023543 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038243 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.016710 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031354 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023668 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012834 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022467 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012297 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025598 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026780 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019484 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016555 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012703 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013823 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016787 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013348 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029601 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034216 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055251 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022405 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041411 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.031867 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015203 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022663 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034730 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.015700 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027220 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018530 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019735 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017995 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.190344
|
||
|
||
Printed all double excitations greater than 0.012279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7462 %
|
||
|
||
Double Excitation Contribution : 9.2538 %
|
||
|
||
||T1||/||T2|| : 3.1315
|
||
|
||
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 | 64 | | -0.536773 |
|
||
| 2 3 | 2 1 | 65 | | 0.346603 |
|
||
| 3 2 | 1 1 | 33 | | 0.536773 |
|
||
| 3 2 | 2 1 | 34 | | -0.346603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013868 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026893 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018026 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022397 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037299 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016337 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015943 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013597 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016849 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013400 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029687 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035571 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060413 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024465 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048236 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039499 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019019 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012344 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015130 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013077 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.030938 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023440 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012693 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019283 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022397 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034483 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015527 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015943 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012445 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.017449 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013032 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.024667 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.020610 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012433 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.030589 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013694 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037037 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022554 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012363 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025714 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029687 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034314 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055480 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022484 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041617 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032078 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015277 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.015978 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012893 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020538 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022889 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016679 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016444 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017997 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027097 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018537 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.017449 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013032 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.024667 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.020610 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012433 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.030589 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013694 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037037 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.029687 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035571 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060413 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024465 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048236 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.039499 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.019019 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012344 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015130 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013077 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.015978 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012893 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020538 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022888 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016679 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016444 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017997 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022397 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037299 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016337 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030938 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023440 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012693 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.022554 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012363 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025714 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026893 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019283 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015943 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012445 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013868 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016849 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013400 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.029687 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034314 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.055480 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022484 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041617 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.032078 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015277 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022397 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034483 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015527 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027097 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018537 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018026 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015943 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.190522
|
||
|
||
Printed all double excitations greater than 0.012168
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.281075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281078 7.648509
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.016515311074301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5807 %
|
||
|
||
Double Excitation Contribution : 9.4193 %
|
||
|
||
||T1||/||T2|| : 3.1010
|
||
|
||
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 | 64 | | 0.534189 |
|
||
| 2 3 | 2 1 | 65 | | -0.347872 |
|
||
| 3 2 | 1 1 | 33 | | 0.534189 |
|
||
| 3 2 | 2 1 | 34 | | -0.347872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013821 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026777 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019729 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023539 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038233 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016708 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017997 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014500 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016786 |
|
||
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013348 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030530 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036117 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060642 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024616 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048226 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039396 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019008 |
|
||
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012329 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015120 |
|
||
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013045 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031350 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023668 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012833 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019478 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022657 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034720 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015697 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016556 |
|
||
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012705 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.017383 |
|
||
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.012984 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.024561 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.020518 |
|
||
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012357 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.030459 |
|
||
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013641 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036863 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022464 |
|
||
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012295 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025594 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029588 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034200 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055229 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022396 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041400 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.031864 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015200 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016069 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012967 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020639 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022996 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016748 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016513 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018072 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027217 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018529 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.017383 |
|
||
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012984 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.024561 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020518 |
|
||
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012357 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.030459 |
|
||
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013641 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036863 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030530 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036117 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060642 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.024616 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048226 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039396 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019008 |
|
||
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012329 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015120 |
|
||
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013045 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016069 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012967 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.020639 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022996 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016748 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016513 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018072 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023539 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038233 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.016708 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031350 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023668 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012833 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022464 |
|
||
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012295 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025594 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026777 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019478 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016556 |
|
||
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012705 |
|
||
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013821 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016786 |
|
||
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013348 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029588 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034200 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055229 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022396 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041400 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.031864 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015200 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022657 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034720 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.015697 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027217 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018529 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019729 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017997 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.190348
|
||
|
||
Printed all double excitations greater than 0.012276
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 68718
|
||
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= 0.357797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2792193403 7.5979447488
|
||
2 0.2820574857 7.6751746130
|
||
3 0.3547256408 9.6525757020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.018373501338274
|
||
@@ 4 2 -107.015535355968368
|
||
@@ 4 3 -106.942867200838677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8763 % / 2.4622 %
|
||
|
||
||T1||/||T2|| : 5.3809
|
||
|
||
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 | 64 | | 0.544420 |
|
||
| 2 3 | 2 1 | 65 | | -0.361019 |
|
||
| 3 2 | 1 1 | 33 | | 0.544417 |
|
||
| 3 2 | 2 1 | 34 | | -0.361022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011637 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013732 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009651 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011882 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019774 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008588 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008974 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007703 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008578 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015570 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018560 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031320 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012681 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024774 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020175 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009727 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007713 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016276 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012337 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008689 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010928 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012069 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017610 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007939 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007438 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008933 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009339 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012173 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012978 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010119 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010809 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014633 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015911 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017096 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019129 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010287 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011618 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011183 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013170 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014513 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007686 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017217 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022764 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028352 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008220 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011437 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018275 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021215 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013890 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016295 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007752 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007655 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008687 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009840 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010983 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010609 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012144 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007883 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008812 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008649 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008037 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009446 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011744 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014018 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008052 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009618 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008933 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009339 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.012173 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012978 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010120 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010809 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014633 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015911 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017096 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.019129 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015570 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018560 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031321 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012681 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024774 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020175 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009727 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007713 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007655 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008687 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009840 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010982 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010608 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012144 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007883 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008812 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008649 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008037 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009446 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011882 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019774 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008588 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016276 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012337 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010287 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011618 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011183 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013170 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011637 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013732 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007686 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008688 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022765 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.012069 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007438 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008220 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013890 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008052 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008578 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014513 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017217 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028352 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011437 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021215 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016295 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007752 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010928 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017610 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007939 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014018 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009618 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009651 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008974 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007703 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018275 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.196633
|
||
|
||
|
||
Printed all double excitations greater than 0.007309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9120 % / 2.5384 %
|
||
|
||
||T1||/||T2|| : 5.2898
|
||
|
||
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 | 64 | | -0.553368 |
|
||
| 2 3 | 2 1 | 65 | | 0.357414 |
|
||
| 3 2 | 1 1 | 33 | | 0.553361 |
|
||
| 3 2 | 2 1 | 34 | | -0.357410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011820 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013948 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010363 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012334 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020060 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008708 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009216 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007492 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008728 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016322 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019270 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032211 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013061 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025345 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020576 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009930 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007860 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016314 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012279 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008696 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010968 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012385 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017576 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007976 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009133 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009540 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012427 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.013234 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010328 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011022 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014914 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.016200 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017416 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019476 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010452 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011802 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011374 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013395 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014838 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008094 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017603 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023690 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028953 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008568 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011678 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019004 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021605 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014334 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016546 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007875 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007639 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008656 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009803 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010917 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010537 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012051 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007826 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008739 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008570 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007953 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009345 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012093 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013943 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008127 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009460 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.009133 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009540 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012427 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013234 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.010328 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.011022 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014914 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.016200 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017417 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019477 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016323 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019270 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.032212 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013061 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025345 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.020577 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009930 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007860 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.007639 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008656 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009803 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010917 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010537 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.012051 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007827 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008740 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008570 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007953 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009346 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012334 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020060 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008708 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016314 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012279 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010452 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011802 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011374 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013395 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011820 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013948 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008094 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008696 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023690 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012385 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008568 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014334 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008127 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008728 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014838 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017603 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028953 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011679 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021606 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.016546 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007875 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010968 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017577 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007976 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013944 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009460 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010363 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.009216 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007492 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019004 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.196519
|
||
|
||
|
||
Printed all double excitations greater than 0.007430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2941 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1319 % / 2.5740 %
|
||
|
||
||T1||/||T2|| : 5.0974
|
||
|
||
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 | 64 | | 0.407729 |
|
||
| 2 3 | 2 1 | 65 | | 0.524990 |
|
||
| 3 2 | 1 1 | 33 | | 0.407256 |
|
||
| 3 2 | 2 1 | 34 | | 0.524354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008401 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009968 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008238 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015140 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017315 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.029704 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012034 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009467 |
|
||
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008041 |
|
||
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008430 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012114 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014494 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024528 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.009354 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018734 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016264 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023672 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.019223 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009401 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014716 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015818 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.023719 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.026855 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010833 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009278 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009554 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008053 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008288 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.010656 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.011366 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013584 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014934 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008548 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010014 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011414 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026265 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013916 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022067 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022586 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.011733 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008372 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.014689 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015981 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011681 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013511 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008286 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008744 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.011420 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.012315 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009256 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010238 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.013804 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.015297 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.016120 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018217 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010068 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011453 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010766 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.012744 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011316 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013388 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017243 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020242 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.013142 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.015449 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009288 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009565 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008062 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008297 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010668 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011379 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013600 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014952 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012129 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014511 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024556 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.009364 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018756 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016283 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008296 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008755 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.011434 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.012330 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009268 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010250 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.013821 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.015316 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.016140 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018240 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010081 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011467 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010779 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.012759 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011330 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013404 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017337 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.029740 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012050 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023700 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.019246 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009413 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008558 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010025 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008411 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009980 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008248 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026296 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014734 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022093 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.023748 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011747 |
|
||
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008440 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011695 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.013158 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011428 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013932 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022612 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008381 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015999 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013526 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015838 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.026888 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010847 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020267 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.015468 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015157 |
|
||
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009478 |
|
||
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008051 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014706 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
|
||
Printed all double excitations greater than 0.007700
|
||
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= 0.354726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279232 7.598282
|
||
2 0.282073 7.675595
|
||
3 0.354743 9.653042
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.942850050760413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8748 % / 2.4586 %
|
||
|
||
||T1||/||T2|| : 5.3852
|
||
|
||
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 | 64 | | 0.544427 |
|
||
| 2 3 | 2 1 | 65 | | -0.361055 |
|
||
| 3 2 | 1 1 | 33 | | 0.544422 |
|
||
| 3 2 | 2 1 | 34 | | -0.361055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011633 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013728 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009639 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011869 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019757 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008580 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008970 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007702 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008575 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015545 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018534 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031289 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012669 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024761 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020169 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009724 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007712 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016270 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012335 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008676 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010914 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012055 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017594 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007931 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007434 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008918 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009322 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012153 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012960 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010105 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010795 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014616 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015895 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017080 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019113 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010279 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011611 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011177 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013164 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014488 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007673 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017191 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022730 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028317 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008210 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011425 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018259 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021202 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013883 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016289 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007750 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007648 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008679 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009833 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010975 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010602 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012137 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007879 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008808 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008646 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008035 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009443 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011736 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014011 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008050 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009615 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008918 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009323 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.012154 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012960 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010105 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010795 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014616 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015895 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017080 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.019114 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015546 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018534 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031289 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012669 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024761 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020169 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009724 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007713 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007648 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008679 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009833 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010975 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010602 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012137 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007879 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008808 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008646 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008035 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009443 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011869 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019757 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008580 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016270 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012335 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010280 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011611 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011177 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013164 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011633 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013728 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007673 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008676 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022730 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.012055 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007434 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008210 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013883 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008049 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008575 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014488 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017192 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028318 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011426 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021202 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016289 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007750 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010914 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017594 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007931 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014011 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009615 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009639 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008970 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007702 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018260 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.196638
|
||
|
||
|
||
Printed all double excitations greater than 0.007303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9105 % / 2.5346 %
|
||
|
||
||T1||/||T2|| : 5.2940
|
||
|
||
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 | 64 | | -0.553401 |
|
||
| 2 3 | 2 1 | 65 | | 0.357399 |
|
||
| 3 2 | 1 1 | 33 | | 0.553403 |
|
||
| 3 2 | 2 1 | 34 | | -0.357401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011816 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013945 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010351 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012321 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020042 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008700 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009213 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007489 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008726 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016300 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019246 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032178 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013049 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025332 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020571 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009926 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007858 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016306 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012275 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008683 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010954 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012369 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017558 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007968 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009116 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009523 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012410 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.013217 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010314 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011008 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014900 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.016185 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017403 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019463 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010446 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011796 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011369 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013389 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014813 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008081 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017578 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023658 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028920 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008557 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011666 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018990 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021593 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014328 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016541 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007872 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007630 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008646 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009794 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010908 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010529 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012043 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007822 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008735 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008566 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007951 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009343 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012084 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013936 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008123 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009457 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.009116 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009523 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012410 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013217 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.010314 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.011008 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014900 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.016185 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017403 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019463 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016300 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019246 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.032178 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013049 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025332 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.020571 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009926 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007858 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.007630 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008646 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009794 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010908 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010529 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.012043 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007822 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008735 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008566 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007951 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009343 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012321 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020042 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008700 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016306 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012275 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010446 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011796 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011369 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013389 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011816 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013944 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008081 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008683 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023658 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012368 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008557 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014328 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008123 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008726 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014812 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017578 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028920 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011666 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021593 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.016541 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007872 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010954 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017558 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007968 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013936 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009457 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010351 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.009213 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007489 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018990 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
|
||
Printed all double excitations greater than 0.007424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3004 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1298 % / 2.5698 %
|
||
|
||
||T1||/||T2|| : 5.1020
|
||
|
||
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 | 64 | | 0.407773 |
|
||
| 2 3 | 2 1 | 65 | | 0.524989 |
|
||
| 3 2 | 1 1 | 33 | | 0.407302 |
|
||
| 3 2 | 2 1 | 34 | | 0.524353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008399 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009965 |
|
||
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008234 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015120 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017292 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.029673 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012022 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009460 |
|
||
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008038 |
|
||
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008423 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012094 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014475 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024498 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.009342 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018724 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016259 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023658 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.019216 |
|
||
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009397 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014695 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015795 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.023689 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.026826 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010822 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009263 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009541 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008041 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008277 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.010645 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.011355 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013572 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014923 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008544 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010009 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011392 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026221 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013894 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022039 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022556 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.011720 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008361 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.014681 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015969 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011677 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013506 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008272 |
|
||
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008730 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.011406 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.012299 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009245 |
|
||
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010226 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.013791 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.015283 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.016107 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018204 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010062 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011446 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010760 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.012737 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011311 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013384 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017230 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020230 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.013136 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.015443 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009274 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009552 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008051 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008286 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010657 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011368 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013588 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014940 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012108 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014491 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024526 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.009353 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018746 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016278 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008282 |
|
||
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008741 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.011420 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.012314 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009256 |
|
||
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010238 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.013808 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.015302 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.016127 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018226 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010075 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011460 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010773 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.012753 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011325 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013400 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017314 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.029709 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012036 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023687 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.019239 |
|
||
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009409 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008553 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010021 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008408 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009976 |
|
||
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008244 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026253 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014713 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022065 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.023718 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011733 |
|
||
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008433 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011691 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.013152 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011405 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013911 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022582 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008371 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015988 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013521 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015814 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.026858 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010835 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020254 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.015462 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015138 |
|
||
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009472 |
|
||
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008047 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014698 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
|
||
Printed all double excitations greater than 0.007694
|
||
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= 0.282073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279353 7.601578
|
||
2 0.282236 7.680024
|
||
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= 0.282236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279355 7.601626
|
||
2 0.282237 7.680073
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.015355358258589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8405 % / 2.3745 %
|
||
|
||
||T1||/||T2|| : 5.4868
|
||
|
||
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 | 64 | | 0.544654 |
|
||
| 2 3 | 2 1 | 65 | | -0.361207 |
|
||
| 3 2 | 1 1 | 33 | | 0.544653 |
|
||
| 3 2 | 2 1 | 34 | | -0.361207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011569 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013663 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009310 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011540 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019336 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008410 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008853 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007663 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008541 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014991 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017964 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030554 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012370 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024453 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020062 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009661 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007705 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016087 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012277 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008301 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010548 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011683 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017132 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007746 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007315 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008442 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008913 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011694 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012550 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009742 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010464 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014232 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015543 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016737 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018786 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010131 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011468 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011061 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013047 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013848 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007357 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016542 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021976 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027500 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007946 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011091 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017921 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020863 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013772 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016180 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007684 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007381 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008444 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009602 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010767 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010410 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011954 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007779 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008714 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007232 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008580 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007993 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009401 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011539 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013811 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007989 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009559 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008442 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008913 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.011694 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012550 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009742 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010464 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014232 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015543 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016737 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018786 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014991 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017964 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030554 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012370 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024453 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020062 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009661 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007705 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007381 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008444 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009602 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010767 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010410 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011954 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007779 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008714 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007232 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008580 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007993 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009401 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011540 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019336 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008410 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016087 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012277 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010131 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011468 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011061 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013047 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011569 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013663 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007357 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008301 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021976 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011683 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007315 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007946 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013772 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007989 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008541 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013848 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016542 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027500 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011091 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020863 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016180 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007684 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010548 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017132 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007746 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013811 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009559 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009310 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008853 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007663 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017921 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
|
||
Printed all single excitations greater than 0.196759
|
||
|
||
|
||
Printed all double excitations greater than 0.007172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8744 % / 2.4502 %
|
||
|
||
||T1||/||T2|| : 5.3925
|
||
|
||
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 | 64 | | -0.553777 |
|
||
| 2 3 | 2 1 | 65 | | 0.357504 |
|
||
| 3 2 | 1 1 | 33 | | 0.553778 |
|
||
| 3 2 | 2 1 | 34 | | -0.357504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011754 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013882 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010097 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012030 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019627 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008537 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009102 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007443 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008695 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015826 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018714 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031454 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012755 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025024 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020468 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009864 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007852 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016119 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012213 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008310 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010598 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011991 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017100 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007788 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008620 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009100 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011939 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012798 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009939 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010670 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014508 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015827 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017054 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019133 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010297 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011653 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011253 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013274 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014170 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007756 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016926 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022893 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028101 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008285 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011327 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018644 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021251 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014216 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016436 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007805 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007355 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008405 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009557 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010694 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010330 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011854 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007719 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008638 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008497 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007905 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009297 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011881 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013732 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008058 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009399 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008620 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009100 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011939 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.012798 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009939 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010670 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014508 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.015827 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017054 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019133 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015826 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018714 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031454 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012755 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025024 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.020468 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009864 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007852 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.007355 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008405 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009557 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010694 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010330 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011854 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007719 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008638 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008497 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007905 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009297 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012030 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019627 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008537 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016119 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012213 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010297 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011653 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011253 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013274 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011754 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013882 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007756 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008310 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022893 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011991 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008285 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014216 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008058 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008695 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014170 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016926 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028101 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011327 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021251 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.016436 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007805 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010598 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017100 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007788 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013732 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009399 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010097 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.009102 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007443 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018644 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.196647
|
||
|
||
|
||
Printed all double excitations greater than 0.007293
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279361 7.601809
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.018231505963001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8393 % / 2.3718 %
|
||
|
||
||T1||/||T2|| : 5.4902
|
||
|
||
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 | 64 | | 0.544665 |
|
||
| 2 3 | 2 1 | 65 | | -0.361224 |
|
||
| 3 2 | 1 1 | 33 | | 0.544665 |
|
||
| 3 2 | 2 1 | 34 | | -0.361224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011566 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013660 |
|
||
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009299 |
|
||
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011529 |
|
||
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019321 |
|
||
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008405 |
|
||
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008849 |
|
||
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007662 |
|
||
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008541 |
|
||
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014974 |
|
||
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017946 |
|
||
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030529 |
|
||
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012358 |
|
||
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024439 |
|
||
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020057 |
|
||
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009658 |
|
||
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007704 |
|
||
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016080 |
|
||
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012274 |
|
||
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008290 |
|
||
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010538 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011670 |
|
||
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017119 |
|
||
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007741 |
|
||
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007314 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008429 |
|
||
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008900 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011682 |
|
||
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012538 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009731 |
|
||
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010453 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014221 |
|
||
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015532 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016725 |
|
||
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018774 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010126 |
|
||
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011463 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011056 |
|
||
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013043 |
|
||
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013828 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007346 |
|
||
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016523 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021950 |
|
||
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027475 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007936 |
|
||
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011081 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017908 |
|
||
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020853 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013767 |
|
||
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016176 |
|
||
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007682 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007374 |
|
||
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008436 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009596 |
|
||
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010760 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010404 |
|
||
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011948 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007776 |
|
||
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008711 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007230 |
|
||
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008578 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007991 |
|
||
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009398 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011531 |
|
||
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013806 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007986 |
|
||
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009557 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008429 |
|
||
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008900 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.011682 |
|
||
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012538 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009731 |
|
||
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010453 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014221 |
|
||
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015532 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016725 |
|
||
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018774 |
|
||
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014974 |
|
||
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017946 |
|
||
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030529 |
|
||
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012358 |
|
||
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024440 |
|
||
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020057 |
|
||
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009658 |
|
||
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007704 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007374 |
|
||
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008436 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009596 |
|
||
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010760 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010404 |
|
||
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011948 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007776 |
|
||
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008711 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007230 |
|
||
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008578 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007991 |
|
||
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009398 |
|
||
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011529 |
|
||
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019321 |
|
||
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008405 |
|
||
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016080 |
|
||
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012274 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010126 |
|
||
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011463 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011056 |
|
||
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013043 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011566 |
|
||
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013660 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007346 |
|
||
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008290 |
|
||
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021950 |
|
||
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011670 |
|
||
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007314 |
|
||
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007936 |
|
||
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013767 |
|
||
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007986 |
|
||
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008541 |
|
||
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013829 |
|
||
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016523 |
|
||
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027475 |
|
||
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011081 |
|
||
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020853 |
|
||
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016176 |
|
||
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007682 |
|
||
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010538 |
|
||
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017119 |
|
||
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007741 |
|
||
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013806 |
|
||
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009557 |
|
||
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009299 |
|
||
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008849 |
|
||
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007662 |
|
||
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017908 |
|
||
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
|
||
Printed all double excitations greater than 0.007168
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.9824892127
|
||
Total MP2 energy: -107.2924137763
|
||
Total CC2 energy: -107.2971835988
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2015167 | 5.48355 | 44227.796 | 91.28 |
|
||
| ^1A1 | 2 | 0.2472413 | 6.72778 | 54263.202 | 91.49 |
|
||
| ^1A1 | 3 | 0.2509546 | 6.82882 | 55078.162 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2002808 | 5.44992 | 43956.562 | 96.64 |
|
||
| ^3A1 | 2 | 0.2438697 | 6.63603 | 53523.218 | 97.01 |
|
||
| ^3A1 | 3 | 0.2465646 | 6.70936 | 54114.666 | 96.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1853799 | 5.04444 | 40686.176 | 91.06 |
|
||
| ^1B1 | 2 | 0.2638705 | 7.18028 | 57912.874 | 91.44 |
|
||
| ^1B1 | 3 | 0.2660966 | 7.24086 | 58401.444 | 91.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1849891 | 5.03381 | 40600.404 | 96.68 |
|
||
| ^3B1 | 2 | 0.2630676 | 7.15843 | 57736.654 | 96.78 |
|
||
| ^3B1 | 3 | 0.2640973 | 7.18645 | 57962.649 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1853799 | 5.04444 | 40686.176 | 91.06 |
|
||
| ^1B2 | 2 | 0.2638705 | 7.18028 | 57912.874 | 91.44 |
|
||
| ^1B2 | 3 | 0.2660966 | 7.24086 | 58401.444 | 91.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1849891 | 5.03381 | 40600.404 | 96.68 |
|
||
| ^3B2 | 2 | 0.2630676 | 7.15843 | 57736.654 | 96.78 |
|
||
| ^3B2 | 3 | 0.2640973 | 7.18645 | 57962.649 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2472415 | 6.72778 | 54263.227 | 91.15 |
|
||
| ^1A2 | 2 | 0.2484657 | 6.76110 | 54531.920 | 91.41 |
|
||
| ^1A2 | 3 | 0.3138983 | 8.54161 | 68892.703 | 90.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2465632 | 6.70933 | 54114.360 | 96.87 |
|
||
| ^3A2 | 2 | 0.2482750 | 6.75591 | 54490.057 | 96.74 |
|
||
| ^3A2 | 3 | 0.3137820 | 8.53844 | 68867.187 | 96.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -107.0956669331
|
||
2 ^1A1 -107.0499422541
|
||
3 ^1A1 -107.0462290246
|
||
1 ^3A1 -107.0969027622
|
||
2 ^3A1 -107.0533138694
|
||
3 ^3A1 -107.0506190341
|
||
1 ^1B1 -107.1118037378
|
||
2 ^1B1 -107.0333131291
|
||
3 ^1B1 -107.0310870360
|
||
1 ^3B1 -107.1121945448
|
||
2 ^3B1 -107.0341160445
|
||
3 ^3B1 -107.0330863373
|
||
1 ^1B2 -107.1118037378
|
||
2 ^1B2 -107.0333131291
|
||
3 ^1B2 -107.0310870360
|
||
1 ^3B2 -107.1121945448
|
||
2 ^3B2 -107.0341160445
|
||
3 ^3B2 -107.0330863373
|
||
1 ^1A2 -107.0499421436
|
||
2 ^1A2 -107.0487178884
|
||
3 ^1A2 -106.9832853432
|
||
1 ^3A2 -107.0506204290
|
||
2 ^3A2 -107.0489086271
|
||
3 ^3A2 -106.9834016041
|
||
|
||
|
||
Total SCF energy: -106.9824892127
|
||
Total RSTAR energy: -107.2971835988
|
||
Total CCSD energy: -107.2864262406
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2432787 | 6.61995 | 53393.493 | 95.15 |
|
||
| ^1A1 | 2 | 0.2836832 | 7.71941 | 62261.269 | 95.06 |
|
||
| ^1A1 | 3 | 0.2977566 | 8.10237 | 65350.019 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2393483 | 6.51300 | 52530.890 | 98.36 |
|
||
| ^3A1 | 2 | 0.2763688 | 7.52038 | 60655.945 | 98.49 |
|
||
| ^3A1 | 3 | 0.2810794 | 7.64856 | 61689.799 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2254357 | 6.13442 | 49477.416 | 94.98 |
|
||
| ^1B1 | 2 | 0.3017870 | 8.21204 | 66234.593 | 95.16 |
|
||
| ^1B1 | 3 | 0.3048038 | 8.29413 | 66896.703 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2231024 | 6.07092 | 48965.315 | 98.33 |
|
||
| ^3B1 | 2 | 0.2993301 | 8.14519 | 65695.373 | 98.40 |
|
||
| ^3B1 | 3 | 0.3010326 | 8.19151 | 66069.014 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2254357 | 6.13442 | 49477.416 | 94.98 |
|
||
| ^1B2 | 2 | 0.3017870 | 8.21204 | 66234.593 | 95.16 |
|
||
| ^1B2 | 3 | 0.3048038 | 8.29413 | 66896.703 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2231024 | 6.07092 | 48965.315 | 98.33 |
|
||
| ^3B2 | 2 | 0.2993301 | 8.14519 | 65695.373 | 98.40 |
|
||
| ^3B2 | 3 | 0.3010326 | 8.19151 | 66069.014 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2836832 | 7.71941 | 62261.255 | 94.92 |
|
||
| ^1A2 | 2 | 0.2849065 | 7.75270 | 62529.746 | 95.14 |
|
||
| ^1A2 | 3 | 0.3583257 | 9.75054 | 78643.399 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2810774 | 7.64850 | 61689.349 | 98.41 |
|
||
| ^3A2 | 2 | 0.2845769 | 7.74373 | 62457.408 | 98.35 |
|
||
| ^3A2 | 3 | 0.3577971 | 9.73615 | 78527.375 | 98.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -107.0431475826
|
||
2 ^1A1 -107.0027430238
|
||
3 ^1A1 -106.9886696422
|
||
1 ^3A1 -107.0470778918
|
||
2 ^3A1 -107.0100574181
|
||
3 ^3A1 -107.0053468301
|
||
1 ^1B1 -107.0609905438
|
||
2 ^1B1 -106.9846392284
|
||
3 ^1B1 -106.9816224325
|
||
1 ^3B1 -107.0633238481
|
||
2 ^3B1 -106.9870960932
|
||
3 ^3B1 -106.9853936619
|
||
1 ^1B2 -107.0609905438
|
||
2 ^1B2 -106.9846392284
|
||
3 ^1B2 -106.9816224325
|
||
1 ^3B2 -107.0633238481
|
||
2 ^3B2 -106.9870960932
|
||
3 ^3B2 -106.9853936619
|
||
1 ^1A2 -107.0027430879
|
||
2 ^1A2 -107.0015197508
|
||
3 ^1A2 -106.9281005471
|
||
1 ^3A2 -107.0053488844
|
||
2 ^3A2 -107.0018493474
|
||
3 ^3A2 -106.9286291880
|
||
|
||
|
||
Total SCF energy: -106.9824892127
|
||
Total RSTAR energy: -107.2864262406
|
||
Total CC3 energy: -107.2975928417
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2381315 | 6.47989 | 52263.829 | 90.30 |
|
||
| ^1A1 | 2 | 0.2810750 | 7.64844 | 61688.839 | 90.91 |
|
||
| ^1A1 | 3 | 0.2910428 | 7.91968 | 63876.500 | 89.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2355284 | 6.40905 | 51692.504 | 96.34 |
|
||
| ^3A1 | 2 | 0.2755493 | 7.49808 | 60476.085 | 96.94 |
|
||
| ^3A1 | 3 | 0.2793613 | 7.60181 | 61312.719 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2212845 | 6.02146 | 48566.333 | 90.28 |
|
||
| ^1B1 | 2 | 0.2983303 | 8.11798 | 65475.937 | 90.71 |
|
||
| ^1B1 | 3 | 0.3021133 | 8.22092 | 66306.211 | 90.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2198470 | 5.98234 | 48250.849 | 96.45 |
|
||
| ^3B1 | 2 | 0.2967630 | 8.07533 | 65131.950 | 96.62 |
|
||
| ^3B1 | 3 | 0.2990247 | 8.13688 | 65628.342 | 96.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2212845 | 6.02146 | 48566.333 | 90.28 |
|
||
| ^1B2 | 2 | 0.2983303 | 8.11798 | 65475.937 | 90.71 |
|
||
| ^1B2 | 3 | 0.3021133 | 8.22092 | 66306.211 | 90.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2198470 | 5.98234 | 48250.849 | 96.45 |
|
||
| ^3B2 | 2 | 0.2967630 | 8.07533 | 65131.950 | 96.62 |
|
||
| ^3B2 | 3 | 0.2990247 | 8.13688 | 65628.342 | 96.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2810775 | 7.64851 | 61689.387 | 90.58 |
|
||
| ^1A2 | 2 | 0.2823664 | 7.68358 | 61972.268 | 90.75 |
|
||
| ^1A2 | 3 | 0.3550660 | 9.66184 | 77927.974 | 90.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2793613 | 7.60181 | 61312.726 | 96.79 |
|
||
| ^3A2 | 2 | 0.2822375 | 7.68007 | 61943.967 | 96.68 |
|
||
| ^3A2 | 3 | 0.3547428 | 9.65304 | 77857.043 | 96.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -107.0594613138
|
||
2 ^1A1 -107.0165178073
|
||
3 ^1A1 -107.0065500905
|
||
1 ^3A1 -107.0620644612
|
||
2 ^3A1 -107.0220435230
|
||
3 ^3A1 -107.0182315357
|
||
1 ^1B1 -107.0763083463
|
||
2 ^1B1 -106.9992625167
|
||
3 ^1B1 -106.9954795123
|
||
1 ^3B1 -107.0777457958
|
||
2 ^3B1 -107.0008298397
|
||
3 ^3B1 -106.9985681126
|
||
1 ^1B2 -107.0763083463
|
||
2 ^1B2 -106.9992625167
|
||
3 ^1B2 -106.9954795123
|
||
1 ^3B2 -107.0777457958
|
||
2 ^3B2 -107.0008298397
|
||
3 ^3B2 -106.9985681126
|
||
1 ^1A2 -107.0165153111
|
||
2 ^1A2 -107.0152264103
|
||
3 ^1A2 -106.9425268655
|
||
1 ^3A2 -107.0182315060
|
||
2 ^3A2 -107.0153553583
|
||
3 ^3A2 -106.9428500508
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 25438.350 6401.162
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:51:44 2020
|
||
Host name : nazare072.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 7 hours 4 minutes 5 seconds
|
||
Total wall time used in DALTON: 1 hour 46 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:51:44 2020
|
||
Host name : nazare072.cluster
|