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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
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,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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)
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)
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)
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)
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))
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)
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 Oct 9 09:59:56 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-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
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.809721 0.000000 1.000000 0.000000
IC 6.809721 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 74214.35 MHz ( 2.475524 cm-1)
@ Nuclear repulsion energy : 50.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.441656 -2.189683 -0.683623
Huckel EHT eigenvalues for symmetry : 2
-0.925118
Huckel EHT eigenvalues for symmetry : 3
-0.925118
Huckel EHT eigenvalues for symmetry : 5
-26.426873 -1.293692 -0.334873
Huckel EHT eigenvalues for symmetry : 6
-0.534882
Huckel EHT eigenvalues for symmetry : 7
-0.534882
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:59:56 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -197.191089411 4.85D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.977133
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.850000119 1.04D+00 -6.59D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967631
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.892944626 3.26D-01 -4.29D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.978616
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.896778690 4.55D-02 -3.83D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975393
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.896894929 4.09D-03 -1.16D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975745
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.896895782 5.03D-04 -8.53D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975713
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -197.896895798 5.31D-05 -1.62D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975715
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.896895799 2.41D-06 -1.12D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975714
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.896895799 3.03D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.896895798610 3.03D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.36788500 -2.48067942 -0.99569719 1.23084073 1.52330385
3.43433839 4.92076202 7.76538335
2 B3u -1.12739598 1.27039464 3.36653254
3 B2u -1.12739598 1.27039464 3.36653254
4 B1g 3.43433839
5 B1u -26.36417055 -1.26751551 0.85147340 1.70740216 2.71034350
4.28540520 5.84235335 8.49814219
6 B2g -0.40857098 1.50691930 5.52314585
7 B3g -0.40857098 1.50691930 5.52314585
8 Au 4.28540520
E(LUMO) : 0.85147340 au (symmetry 5)
- E(HOMO) : -0.40857098 au (symmetry 7)
------------------------------------------
gap : 1.26004438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.896895798610
@ Nuclear repulsion: 50.625000000000
@ Electronic energy: -248.521895798610
@ Final gradient norm: 0.000000303436
Date and time (Linux) : Wed Oct 9 09:59:56 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7077 -0.0057 -0.0182 0.1536 -0.3732 0.0000 0.2074
2 F :s 0.0058 0.6525 0.2104 0.5291 -1.5978 0.0000 0.5617
3 F :s -0.0021 -0.1978 0.2321 -0.3434 1.9671 -0.0000 -0.6654
4 F :pz -0.0029 -0.3544 0.6679 -0.5813 -0.3962 0.0000 -0.4433
5 F :pz 0.0022 0.1335 -0.1185 1.2217 0.3752 0.0000 0.6469
6 F :dxx -0.0008 -0.0067 0.0051 0.0065 -0.0816 -0.3337 0.3124
7 F :dyy -0.0008 -0.0067 0.0051 0.0065 -0.0816 0.3337 0.3124
8 F :dzz -0.0007 0.0216 -0.0225 0.0600 -0.1028 0.0000 -0.3391
Orbital 8
1 F :s 0.4407
2 F :s 3.0466
3 F :s -1.0777
4 F :pz -0.1408
5 F :pz 0.0564
6 F :dxx -0.5449
7 F :dyy -0.5449
8 F :dzz -0.5984
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6937 -0.8695 0.3291
2 F :px -0.1023 1.0150 -0.1983
3 F :dxz -0.0429 0.0721 0.6044
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6937 -0.8695 0.3291
2 F :py -0.1023 1.0150 -0.1983
3 F :dyz -0.0429 0.0721 0.6044
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6674
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 0.0001 0.0482 -0.0434 0.6732 -0.0000 0.1015
2 F :s 0.0061 0.6601 -0.2679 0.0645 2.6476 -0.0000 0.5590
3 F :s -0.0039 0.1485 -3.1777 0.2969 -7.4493 -0.0000 1.7961
4 F :pz -0.0049 0.2829 0.1394 -1.1601 -0.1493 -0.0000 -1.3760
5 F :pz 0.0030 -0.0789 2.1744 0.8322 2.5005 0.0000 -0.4054
6 F :dxx -0.0006 0.0043 0.0086 0.0180 0.1166 -0.3774 -0.2858
7 F :dyy -0.0006 0.0043 0.0086 0.0180 0.1166 0.3774 -0.2858
8 F :dzz 0.0004 -0.0137 0.0015 -0.1435 0.0769 0.0000 0.6958
Orbital 8
1 F :s 0.1158
2 F :s 1.9946
3 F :s 2.1196
4 F :pz 0.5877
5 F :pz -1.3000
6 F :dxx -0.6397
7 F :dyy -0.6397
8 F :dzz -0.7963
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7867 0.9207 -0.2528
2 F :px 0.1528 -1.6446 -0.2297
3 F :dxz 0.0066 0.0205 0.9929
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7867 0.9207 -0.2528
2 F :py 0.1528 -1.6446 -0.2297
3 F :dyz 0.0066 0.0205 0.9929
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7549
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:59:56 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -26.3679
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3642
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -198.2361596661696979
Iter. 1: Coupled cluster CC2 energy : -198.2360789502657781
Iter. 2: Coupled cluster CC2 energy : -198.2369973820105429
Iter. 3: Coupled cluster CC2 energy : -198.2370571784448430
Iter. 4: Coupled cluster CC2 energy : -198.2370553500807375
Iter. 5: Coupled cluster CC2 energy : -198.2370554089856114
Iter. 6: Coupled cluster CC2 energy : -198.2370553980762509
Iter. 7: Coupled cluster CC2 energy : -198.2370553983761852
CC2 energy converged to within 0.10D-07 is -198.237055398376
Final 2-norm of the CC vector function: 4.30807422D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.8968957986
Total MP2 energy: -198.2361596662
Total CC2 energy: -198.2370553984
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3962719398 37.9944922151
2 1.5153045793 41.2335351029
3 1.6284426919 44.3121797525
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.840783458590010
@@ 1 2 -196.721750819060588
@@ 1 3 -196.608612706503152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7435 %
Double Excitation Contribution : 1.2565 %
||T1||/||T2|| : 8.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.698173 |
| 7 7 | 1 1 | 23 | | -0.698173 |
+-----------------------------------------------------------------------------+
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.024482 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.024482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8337 %
Double Excitation Contribution : 2.1663 %
||T1||/||T2|| : 6.7203
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 | 6 | | 0.275585 |
| 5 5 | 1 1 | 15 | | 0.499990 |
| 6 6 | 1 1 | 21 | | 0.555895 |
| 7 7 | 1 1 | 23 | | 0.555895 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0466 %
Double Excitation Contribution : 2.9534 %
||T1||/||T2|| : 5.7323
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 | 11 | | -0.244848 |
| 3 3 | 1 1 | 13 | | -0.244848 |
| 5 5 | 1 1 | 15 | | 0.803939 |
| 6 6 | 1 1 | 21 | | -0.311788 |
| 7 7 | 1 1 | 23 | | -0.311788 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.047950 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | -0.035932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034371
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2731455858 34.6440536911
2 1.3430518626 36.5463002479
3 1.5261108986 41.5275900077
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.963909812552288
@@ 1 2 -196.894003535746947
@@ 1 3 -196.710944499815525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6944 %
Double Excitation Contribution (+/-): 0.1279 % / 0.1777 %
||T1||/||T2|| : 18.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.218538 |
| 6 6 | 1 1 | 21 | | 0.656882 |
| 7 7 | 1 1 | 23 | | 0.656882 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5842 %
Double Excitation Contribution (+/-): 0.1278 % / 0.2880 %
||T1||/||T2|| : 15.4761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.692357 |
| 7 7 | 1 1 | 23 | | 0.692357 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2748 %
Double Excitation Contribution (+/-): 0.2038 % / 0.5214 %
||T1||/||T2|| : 11.7004
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 | 6 | | 0.424158 |
| 5 5 | 1 1 | 15 | | 0.856560 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.019603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7947772875 21.6269901327
2 1.4208378114 38.6629635849
3 1.7249159800 46.9373514609
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.442278110832859
@@ 2 2 -196.816217587020134
@@ 2 3 -196.512139418404104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9640 %
Double Excitation Contribution : 2.0360 %
||T1||/||T2|| : 6.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.984265 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.042363 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.039520 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.029979 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.044529 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.031543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0887 %
Double Excitation Contribution : 1.9113 %
||T1||/||T2|| : 7.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.977346 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.039903 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.033803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3639 %
Double Excitation Contribution : 1.6361 %
||T1||/||T2|| : 7.7539
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 | 3 | | 0.979434 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.030132 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.026982 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.028755 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.046432 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.029100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7448506218 20.2684164479
2 1.3661078894 37.1736866518
3 1.6906742955 46.0055878292
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.492204776609157
@@ 2 2 -196.870947508936467
@@ 2 3 -196.546381102861091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3435 %
Double Excitation Contribution (+/-): 0.2077 % / 0.4488 %
||T1||/||T2|| : 12.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.984581 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023414 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018994 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.2004 % / 0.4405 %
||T1||/||T2|| : 12.4507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.980314 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.017546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5086 %
Double Excitation Contribution (+/-): 0.1436 % / 0.3478 %
||T1||/||T2|| : 14.2307
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 | 3 | | 0.969796 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.014451 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014020
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7947772875 21.6269901327
2 1.4208378114 38.6629635849
3 1.7249159800 46.9373514609
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.442278110832888
@@ 3 2 -196.816217587020134
@@ 3 3 -196.512139418404075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9640 %
Double Excitation Contribution : 2.0360 %
||T1||/||T2|| : 6.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.984265 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.029979 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.044529 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.039520 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.042363 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.031543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0887 %
Double Excitation Contribution : 1.9113 %
||T1||/||T2|| : 7.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.977346 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.033803 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.039903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3639 %
Double Excitation Contribution : 1.6361 %
||T1||/||T2|| : 7.7539
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 | 3 | | 0.979434 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.030132 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.026982 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.029100 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.046432 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.028755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025582
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7448506218 20.2684164479
2 1.3661078894 37.1736866518
3 1.6906742955 46.0055878292
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.492204776609157
@@ 3 2 -196.870947508936467
@@ 3 3 -196.546381102861062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3435 %
Double Excitation Contribution (+/-): 0.2077 % / 0.4488 %
||T1||/||T2|| : 12.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.984581 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018686 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023414 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.2004 % / 0.4405 %
||T1||/||T2|| : 12.4507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.980314 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.017546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5086 %
Double Excitation Contribution (+/-): 0.1436 % / 0.3478 %
||T1||/||T2|| : 14.2307
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 | 3 | | 0.969796 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.014451 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014020
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3842087611 37.6662364241
2 1.3962717878 37.9944880802
3 1.8178616103 49.4665307179
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.852846637310819
@@ 4 2 -196.840783610543383
@@ 4 3 -196.419193788095697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6677 %
Double Excitation Contribution : 1.3323 %
||T1||/||T2|| : 8.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.695619 |
| 7 6 | 1 1 | 8 | | 0.695626 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.009809 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004795 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005228 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009012 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004684 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009012 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005990 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005990 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009809 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004684 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009012 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009012 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008509 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010267 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010267 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.004795 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005227 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.005990 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005990 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010267 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008509 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010267 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006170 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006170 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006915 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006170 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006170 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.006915 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006915 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.006915 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004825 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004825 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005879 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018265 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.013932 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018265 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004825 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.011566 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010581 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008241 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005254 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005879 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010260 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005879 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.004825 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008241 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005253 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010260 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005879 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018265 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.011566 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.013932 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018265 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.010581 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006310 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005590 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.005590 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005834 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005834 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006309 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.005590 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005834 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.005590 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005834 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.005992 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.005992 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005992 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.005992 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013183 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010324 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.015617 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011884 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020335 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011571 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007367 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014354 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.017013 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013741 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.017013 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014354 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010324 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013741 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011570 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007367 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014354 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.015618 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011884 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020335 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013183 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014354 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007105 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008490 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009804 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010781 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010385 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008409 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.005942 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007871 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007105 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.015521 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008491 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.010781 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009164 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.005943 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.015520 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007871 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.010781 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010385 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.008408 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.010781 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009803 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.004617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5654 %
Double Excitation Contribution : 1.4346 %
||T1||/||T2|| : 8.2890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697546 |
| 7 6 | 1 1 | 8 | | 0.697540 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009863 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004817 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005251 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008727 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009021 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005983 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005650 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009863 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009021 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008727 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006305 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008570 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010314 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007418 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004817 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005251 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005650 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005983 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007418 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008570 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010314 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006196 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.008417 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.009342 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005985 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006945 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.009344 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.005985 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006196 |
| 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.005356 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | -0.008413 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | -0.008413 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006945 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022723 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014526 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018158 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004847 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.011572 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010661 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008304 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005283 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010327 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005907 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004847 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008304 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005283 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010327 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005907 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018159 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011572 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.014526 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022724 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010661 |
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.005129 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006345 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005618 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005862 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006345 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005618 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005863 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006029 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006029 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013465 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.010571 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014661 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011701 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020844 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011860 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007534 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014564 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017872 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014066 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.017872 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017637 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010571 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014066 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011860 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007534 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017636 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.014661 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011701 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.020844 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013466 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014563 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007524 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008944 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.004850 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007335 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.012622 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011570 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009052 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.006102 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008423 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.007524 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016410 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008944 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004850 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.011044 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009709 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006102 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016410 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008423 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.012622 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011570 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.009052 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.011044 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007334 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.004791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2765 %
Double Excitation Contribution : 2.7235 %
||T1||/||T2|| : 5.9764
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 | 5 | | 0.694240 |
| 3 2 | 1 1 | 3 | | 0.694052 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.035564 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.036803 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.041364 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.036814 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.035567 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.041366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033006
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3430521009 36.5463067308
2 1.3851682832 37.6923463496
3 1.7920478176 48.7641016867
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.894003297505094
@@ 4 2 -196.851887115175145
@@ 4 3 -196.445007580799086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5842 %
Double Excitation Contribution (+/-): 0.1278 % / 0.2880 %
||T1||/||T2|| : 15.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.692355 |
| 7 6 | 1 1 | 8 | | 0.692359 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004836 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002865 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003300 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006811 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002585 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002898 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004460 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005679 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002839 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004234 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002733 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003003 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004836 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005679 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002839 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004234 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002898 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004460 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004444 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003504 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003641 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002779 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005048 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002865 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003300 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006811 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002585 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003003 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002733 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002779 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005048 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004444 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003504 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003641 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003046 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003046 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003421 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003933 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003421 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005093 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004783 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005281 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004783 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005281 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.009060 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006799 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006202 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006841 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009370 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005357 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005192 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003103 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004039 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003398 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002598 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003101 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005043 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002906 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003103 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004038 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003398 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002598 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003101 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005042 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002906 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006841 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009369 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005357 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006799 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.009060 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006202 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005192 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003117 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002741 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002869 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003117 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002741 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002869 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002953 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002832 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002953 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.002604 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006275 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.002968 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004895 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007062 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005563 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009774 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009595 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003821 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005473 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002582 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003507 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005365 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008654 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006776 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008654 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006907 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.002968 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004895 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006776 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003821 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005473 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002582 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003507 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006908 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007062 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005563 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.002604 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009774 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009595 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006275 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005365 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003094 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003753 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004122 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004973 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003181 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004669 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005121 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.002789 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003638 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003334 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003094 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006797 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003753 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004021 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003646 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.002789 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006797 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003638 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003334 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004974 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004669 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005121 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004022 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004122 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003646 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.002579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5118 %
Double Excitation Contribution (+/-): 0.1474 % / 0.3408 %
||T1||/||T2|| : 14.2769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.698718 |
| 7 6 | 1 1 | 8 | | -0.698714 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004931 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003096 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003579 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007830 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002903 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004350 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.006027 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002903 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004350 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002807 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002807 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004931 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.006026 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002903 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004350 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.002903 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004350 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.003151 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004575 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003585 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003708 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003708 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003096 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003579 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007830 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002807 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002807 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003708 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004575 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003585 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003708 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.004182 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.004661 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.004251 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002988 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.004662 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002989 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.004204 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.004204 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005519 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.006081 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005698 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006081 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005519 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005698 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002953 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011453 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.007284 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006578 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006899 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.010046 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.005525 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005316 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003181 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.004140 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003476 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002953 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003171 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005154 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002953 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003181 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004140 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003476 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003171 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005154 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002953 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006899 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.010046 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005525 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007284 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011453 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006578 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005315 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003172 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003172 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006627 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003189 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005191 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006944 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005711 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.010407 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.010224 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.004095 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005818 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003703 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005670 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009461 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007174 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.009461 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008762 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | 0.003189 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.005191 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007174 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.004095 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005818 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003704 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008762 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.006944 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005711 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010407 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010225 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006627 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005670 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003579 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.004276 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.003330 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.006280 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004094 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005580 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005847 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.002989 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004165 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003967 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003579 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.007817 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004276 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004589 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004264 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.002989 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007817 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004165 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003967 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.006280 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005580 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005847 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004590 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003330 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004264 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0156 %
Double Excitation Contribution (+/-): 0.3067 % / 0.6777 %
||T1||/||T2|| : 10.0293
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 | 5 | | 0.692330 |
| 3 2 | 1 1 | 3 | | 0.692343 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.004123 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005509 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004614 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004996 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.004847 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.004224 |
| 5 2 7 1 | 2 1 1 1 | 15 1 | (+) 15 | -0.003997 |
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004105 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.019072 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005509 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | 0.004123 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.003982 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005480 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.003982 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005811 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005811 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004614 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004996 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.004847 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.004223 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.019071 |
| 3 5 1 6 | 1 4 1 1 | 1 16 | (+) 286 | -0.003998 |
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004105 |
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.007338 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.011129 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004144 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.004596 |
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.004268 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004304 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.006489 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014769 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.008779 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006468 |
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | 0.005378 |
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004305 |
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.006488 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004144 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.004596 |
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.004268 |
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.007338 |
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | 0.005378 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014769 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.008780 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.011129 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006469 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.005738 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006316 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.011972 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.011971 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.005738 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006316 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005832 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005022 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008645 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006991 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010525 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010473 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.004771 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005932 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.006258 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008581 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006532 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008582 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006038 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005022 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006532 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.004771 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005932 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006038 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008645 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006991 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010525 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010473 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005832 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.006259 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.008961 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.009556 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.005677 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.014680 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015228 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009151 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010234 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012543 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.009715 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.011872 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.008960 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.019121 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.009556 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.005677 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.018020 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.011590 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.019120 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.009714 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.011871 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.015229 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010234 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012543 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.018018 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.014680 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.011590 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.003969
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1431979048 31.1079974166
2 1.2406667975 33.7602609029
3 1.3552835145 36.8791404253
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.093857493537087
@@ 5 2 -196.996388600892345
@@ 5 3 -196.881771883921004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6109 %
Double Excitation Contribution : 1.3891 %
||T1||/||T2|| : 8.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.700928 |
| 3 7 | 1 1 | 24 | | -0.700928 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.025006 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034159 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.034159 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution : 1.6363 %
||T1||/||T2|| : 7.7532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.691458 |
| 3 7 | 1 1 | 24 | | 0.691458 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.036131 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029118 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029118 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.036131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution : 2.3016 %
||T1||/||T2|| : 6.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.980811 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042289 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.058466 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.037896 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.037896 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.037657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0538324547 28.6762398182
2 1.1048811221 30.0653447203
3 1.2988050466 35.3422831367
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.183222943660610
@@ 5 2 -197.132174276257899
@@ 5 3 -196.938250351783694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6096 %
Double Excitation Contribution (+/-): 0.1337 % / 0.2567 %
||T1||/||T2|| : 15.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693939 |
| 3 7 | 1 1 | 24 | | 0.693939 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.012497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5403 %
Double Excitation Contribution (+/-): 0.1478 % / 0.3119 %
||T1||/||T2|| : 14.7150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.702292 |
| 3 7 | 1 1 | 24 | | 0.702292 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014223 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2903 %
Double Excitation Contribution (+/-): 0.2567 % / 0.4530 %
||T1||/||T2|| : 11.8280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.975876 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.017004 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018454 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.018316 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018454 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016849
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1120947444 30.2616373675
2 1.3737404938 37.3813803826
3 1.4709429340 40.0263933269
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.124960653986193
@@ 6 2 -196.863314904539038
@@ 6 3 -196.766112464415102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2762 %
Double Excitation Contribution : 1.7238 %
||T1||/||T2|| : 7.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.982381 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.030645 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.034103 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.040666 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.033167 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.029041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution : 1.7237 %
||T1||/||T2|| : 7.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.963424 |
| 5 2 | 1 1 | 5 | | 0.212768 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.026969 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.027021 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.029788 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.032032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7285 %
Double Excitation Contribution : 3.2715 %
||T1||/||T2|| : 5.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.949295 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.037598 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.052855 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.054778 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044995 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.048216 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.041008 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.044547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036175
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1028547013 30.0102030052
2 1.3131180879 35.7317608037
3 1.4400796248 39.1865599628
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.134200697061090
@@ 6 2 -196.923937310447712
@@ 6 3 -196.796975773595960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4847 %
Double Excitation Contribution (+/-): 0.1499 % / 0.3654 %
||T1||/||T2|| : 13.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.988240 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.015208 |
| 2 1 5 1 | 1 2 1 2 | 12 7 | (+) 601 | 0.015004 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.018947 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.014409 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.016646 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4579 %
Double Excitation Contribution (+/-): 0.1754 % / 0.3667 %
||T1||/||T2|| : 13.5451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.927149 |
| 5 2 | 1 1 | 5 | | 0.339737 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.014729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9028 %
Double Excitation Contribution (+/-): 0.3517 % / 0.7454 %
||T1||/||T2|| : 9.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.328548 |
| 5 2 | 1 1 | 5 | | 0.909170 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027161 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026791 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024065 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020949
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1120947444 30.2616373675
2 1.3737404938 37.3813803826
3 1.4709429340 40.0263933269
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.124960653986193
@@ 7 2 -196.863314904539038
@@ 7 3 -196.766112464415102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2762 %
Double Excitation Contribution : 1.7238 %
||T1||/||T2|| : 7.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.982381 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.030645 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.034103 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.029041 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.033167 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.040666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution : 1.7237 %
||T1||/||T2|| : 7.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.963424 |
| 5 3 | 1 1 | 6 | | 0.212768 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.026969 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.027021 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.029788 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.032032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7285 %
Double Excitation Contribution : 3.2715 %
||T1||/||T2|| : 5.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.949295 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.037598 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.052855 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.054778 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044995 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.044547 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.041008 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.048216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036175
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1028547013 30.0102030052
2 1.3131180879 35.7317608037
3 1.4400796248 39.1865599628
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.134200697061090
@@ 7 2 -196.923937310447712
@@ 7 3 -196.796975773595960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4847 %
Double Excitation Contribution (+/-): 0.1499 % / 0.3654 %
||T1||/||T2|| : 13.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.988240 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.015208 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.014409 |
| 1 1 7 1 | 3 3 1 2 | 17 8 | (+) 834 | 0.015004 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014469 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.016646 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.018947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4579 %
Double Excitation Contribution (+/-): 0.1754 % / 0.3667 %
||T1||/||T2|| : 13.5451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.927149 |
| 5 3 | 1 1 | 6 | | 0.339737 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.014729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9028 %
Double Excitation Contribution (+/-): 0.3517 % / 0.7454 %
||T1||/||T2|| : 9.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.328548 |
| 5 3 | 1 1 | 6 | | 0.909170 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027161 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026791 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024065 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020949
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1410630132 31.0499040604
2 1.1431983200 31.1080087149
3 2.0691556380 56.3045890567
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.095992385160713
@@ 8 2 -197.093857078333798
@@ 8 3 -196.167899760344369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6427 %
Double Excitation Contribution : 1.3573 %
||T1||/||T2|| : 8.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.700652 |
| 3 6 | 1 1 | 8 | | 0.700653 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010891 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010891 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007173 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007173 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007764 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.004819 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | -0.004820 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012252 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012252 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008656 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008657 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007764 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.005129 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021520 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021520 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015237 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015236 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.005129 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016512 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013640 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008548 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.009609 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013639 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016513 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009610 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.008547 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013840 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013840 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007986 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.007985 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.005306 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.017816 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.016357 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010482 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.005306 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.016358 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.017816 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.005969 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008408 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.005968 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011887 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011886 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008407 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014798 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012416 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014798 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.012416 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010482 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009357 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.009357 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.009871 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.008966 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.004746 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.008966 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.009940 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.007749 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.009940 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006352 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.006368 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006235 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005902 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005533 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.005902 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005533 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.006992 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006364 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006992 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007566 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.004946 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.005150 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.007566 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.005358 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.005358 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009871 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004746 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008966 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008966 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007749 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009940 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.009940 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.006352 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.005902 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.005533 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.006369 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006235 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.005902 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.005533 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006364 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.006992 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.006992 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.004946 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.005151 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005358 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.007566 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.007566 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.005358 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.018710 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.012830 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015230 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005306 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014289 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007336 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.005870 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005306 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011359 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005969 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.005306 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.005870 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.005306 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.011359 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.005969 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015231 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.014289 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.012831 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.018710 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.004660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6109 %
Double Excitation Contribution : 1.3891 %
||T1||/||T2|| : 8.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700922 |
| 3 6 | 1 1 | 8 | | 0.700934 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010967 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010967 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007286 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007286 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007817 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.004896 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | 0.004896 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012343 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012343 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008784 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.008784 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007817 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.005168 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021672 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021672 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015463 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015463 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.005169 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016740 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013717 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008505 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009780 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013718 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.016740 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009780 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008504 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013925 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013925 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.008124 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.008123 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020630 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.017461 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011044 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017461 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.020629 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008831 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.007792 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.007790 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.008829 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014893 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012596 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014893 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.012596 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011044 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009504 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009503 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005002 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.009881 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008829 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.004747 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008964 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.007825 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007762 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.009948 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006357 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.006378 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006236 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005909 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005536 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.004773 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.006984 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006334 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006828 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007566 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.006401 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.005525 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007274 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007778 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.005105 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.005366 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005002 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009881 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004746 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008964 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008829 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007763 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009948 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.007825 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006357 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.004773 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006378 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006236 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.005909 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.005536 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.006334 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.006828 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.006984 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.006403 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.007276 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.005525 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007778 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005366 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.005105 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.007566 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.018976 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015974 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.014420 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005311 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014257 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007347 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.005882 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005313 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011379 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005973 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005311 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.005883 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005313 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.011379 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.005973 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.014421 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.014257 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015974 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.018977 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.004714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 56.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2601 %
Double Excitation Contribution : 2.7399 %
||T1||/||T2|| : 5.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.696192 |
| 7 2 | 1 1 | 3 | | -0.696455 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.036031 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.036018 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.038146 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.038130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033105
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1048810350 30.0653423501
2 1.1426269404 31.0924606849
3 2.0433766881 55.6031081460
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.132174363360434
@@ 8 2 -197.094428457938079
@@ 8 3 -196.193678710261196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5403 %
Double Excitation Contribution (+/-): 0.1478 % / 0.3119 %
||T1||/||T2|| : 14.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702291 |
| 3 6 | 1 1 | 8 | | 0.702292 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005320 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005320 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.002999 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003393 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.002999 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003393 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003804 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005982 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005982 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003652 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004119 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003652 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004119 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003804 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010488 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010488 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007241 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007226 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007241 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007225 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008079 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006562 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004477 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003996 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004689 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005450 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006562 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008079 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004689 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003996 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006773 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006773 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003991 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003745 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003990 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003745 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008205 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006623 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004483 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005025 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006624 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.008204 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006024 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005444 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005444 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011170 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006024 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007201 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005819 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006037 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005639 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007201 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005819 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006038 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005025 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004214 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004215 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003319 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.002897 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004269 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010670 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002810 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004910 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004467 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006183 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002890 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004370 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003041 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004940 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004909 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004830 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003300 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003891 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003167 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003109 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002926 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002754 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003389 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003160 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003500 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002913 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005087 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003771 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003319 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.002897 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004269 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010670 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002810 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004910 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006183 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002890 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004370 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004467 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004909 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004830 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003300 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003891 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003041 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004940 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003167 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002926 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002755 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003109 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003159 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003500 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003389 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002913 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003771 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005450 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004476 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002938 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.009618 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002938 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006383 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005639 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011170 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.007369 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005535 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004483 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003632 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002783 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.002906 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005625 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002974 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002782 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002906 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005625 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002974 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007369 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005534 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006383 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009618 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.002712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4943 %
Double Excitation Contribution (+/-): 0.1648 % / 0.3409 %
||T1||/||T2|| : 14.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703685 |
| 3 6 | 1 1 | 8 | | -0.703685 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005472 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005472 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003103 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003605 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003103 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003605 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003900 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006155 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006155 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003777 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004351 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003777 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004350 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003900 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010813 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010813 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007675 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007659 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007675 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007659 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008375 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006775 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004561 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004176 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004953 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005738 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006775 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008375 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004953 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004176 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006954 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006954 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004218 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004015 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004218 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004015 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.009814 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007358 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005190 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005488 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007359 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009814 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.002998 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.006515 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.002998 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.003689 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003689 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011881 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006515 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007396 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.006220 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006277 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005813 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007397 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.006220 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006277 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005488 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004483 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004483 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003426 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.002976 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004397 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010996 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | 0.002879 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004959 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004426 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006359 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002925 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004426 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003927 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004999 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004895 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003349 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003927 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003189 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003135 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003425 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003180 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003425 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.003986 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.003209 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.004158 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.004971 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.003656 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005177 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003899 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003426 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.002975 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004397 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010996 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002879 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.004959 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006359 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | 0.002925 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004426 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004426 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.004999 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004895 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003349 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003927 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003927 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003189 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003135 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003180 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003425 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003425 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003212 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003657 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003899 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005738 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004561 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002925 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.009940 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | 0.002925 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008041 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005813 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011880 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007114 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005585 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005190 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003686 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.002949 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005707 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.002998 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002949 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005706 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002998 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007114 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005585 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008041 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009940 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.002844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0151 %
Double Excitation Contribution (+/-): 0.3043 % / 0.6806 %
||T1||/||T2|| : 10.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.701254 |
| 7 2 | 1 1 | 3 | | 0.701212 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005075 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005075 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.008585 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.008586 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005437 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005437 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005916 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005916 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004478 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.009113 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004479 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.009114 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004939 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010870 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010871 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.018210 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.018254 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.018209 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.018253 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004938 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007119 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007594 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.012815 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010557 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012817 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007593 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007119 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010558 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.012815 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.005909 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.005910 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.009275 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011433 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.009275 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011433 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007823 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008156 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.008846 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.009651 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008158 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006865 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007821 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.016215 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.019147 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.019150 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.015395 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.016221 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006430 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005512 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.007088 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.006089 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006430 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005512 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.007088 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.009650 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.011125 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.011127 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005450 |
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | -0.004320 |
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003977 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.004827 |
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | -0.004441 |
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004078 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004485 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010893 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005798 |
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | 0.004320 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005449 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.004827 |
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | -0.004441 |
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004077 |
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003977 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004485 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010894 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004456 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005797 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.008704 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.010686 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004583 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006648 |
| 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.004023 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007230 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.008287 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007093 |
| 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.004024 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012818 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007231 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004583 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006647 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.008705 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007094 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.008287 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.010686 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.006865 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.006089 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.015384 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.008845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.003970
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.2370553983761852
Iter. 1: Coupled cluster CCSD energy : -198.2418996520623296
Iter. 2: Coupled cluster CCSD energy : -198.2450681172880707
Iter. 3: Coupled cluster CCSD energy : -198.2451020511311413
Iter. 4: Coupled cluster CCSD energy : -198.2451272251823866
Iter. 5: Coupled cluster CCSD energy : -198.2451291529613684
Iter. 6: Coupled cluster CCSD energy : -198.2451287071836248
Iter. 7: Coupled cluster CCSD energy : -198.2451286958894059
Iter. 8: Coupled cluster CCSD energy : -198.2451286905824759
CCSD energy converged to within 0.10D-07 is -198.245128690582
Final 2-norm of the CC vector function: 4.01631597D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2370553984
Total CCSD energy: -198.2451286906
+--------------------------------------------+
! 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: 1541
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 1.3931882254 37.9105800795
2 1.5071218153 41.0108707664
3 1.6196906469 44.0740244936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.851940465134106
@@ 1 2 -196.738006875315932
@@ 1 3 -196.625438043700797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3569 %
Double Excitation Contribution : 1.6431 %
||T1||/||T2|| : 7.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.695961 |
| 7 7 | 1 1 | 23 | | -0.695961 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027516 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2832 %
Double Excitation Contribution : 3.7168 %
||T1||/||T2|| : 5.0897
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 | 6 | | 0.273802 |
| 5 5 | 1 1 | 15 | | 0.548510 |
| 6 6 | 1 1 | 21 | | 0.528442 |
| 7 7 | 1 1 | 23 | | 0.528442 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.060052 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.046644 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.060052 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.046644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8199 %
Double Excitation Contribution : 5.1801 %
||T1||/||T2|| : 4.2784
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 | 11 | | -0.246948 |
| 3 3 | 1 1 | 13 | | -0.246948 |
| 5 5 | 1 1 | 15 | | 0.750235 |
| 6 6 | 1 1 | 21 | | -0.353910 |
| 7 7 | 1 1 | 23 | | -0.353910 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.082736 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.082736 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.056774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.2703275307 34.5673705094
2 1.3407199314 36.4828451703
3 1.5192235187 41.3401748677
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.974801159918059
@@ 1 2 -196.904408759218910
@@ 1 3 -196.725905171897580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6697 %
Double Excitation Contribution (+/-): 0.1336 % / 0.1967 %
||T1||/||T2|| : 17.3716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.218487 |
| 6 6 | 1 1 | 21 | | 0.655450 |
| 7 7 | 1 1 | 23 | | 0.655450 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5418 %
Double Excitation Contribution (+/-): 0.1098 % / 0.3484 %
||T1||/||T2|| : 14.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.690937 |
| 7 7 | 1 1 | 23 | | 0.690937 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1141 %
Double Excitation Contribution (+/-): 0.1817 % / 0.7043 %
||T1||/||T2|| : 10.5771
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 | 6 | | 0.426909 |
| 5 5 | 1 1 | 15 | | 0.853980 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.023812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018825
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.7961138437 21.6633596750
2 1.4169410091 38.5569262002
3 1.7191016110 46.7791344322
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.449014846912064
@@ 2 2 -196.828187681529556
@@ 2 3 -196.526027079606024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6653 %
Double Excitation Contribution : 2.3347 %
||T1||/||T2|| : 6.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.982524 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047081 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.038535 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.030981 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.054369 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.031059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3752 %
Double Excitation Contribution : 2.6248 %
||T1||/||T2|| : 6.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.973934 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.055898 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.039414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8337 %
Double Excitation Contribution : 2.1663 %
||T1||/||T2|| : 6.7203
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 | 3 | | 0.975200 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033466 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.037902 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.030593 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.053194 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.7459194786 20.2975015212
2 1.3602007680 37.0129456996
3 1.6848929078 45.8482682679
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.499209212007486
@@ 2 2 -196.884927922622836
@@ 2 3 -196.560235782742723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3174 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5100 %
||T1||/||T2|| : 12.0624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.983851 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.026205 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.017200 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018543 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.017610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1810 %
Double Excitation Contribution (+/-): 0.1857 % / 0.6333 %
||T1||/||T2|| : 11.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.978878 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022025 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019293 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.020824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4010 %
Double Excitation Contribution (+/-): 0.1274 % / 0.4717 %
||T1||/||T2|| : 12.8815
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 | 3 | | 0.966830 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.016865 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.022717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.7961138437 21.6633596750
2 1.4169410091 38.5569262002
3 1.7191016110 46.7791344322
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.449014846912064
@@ 3 2 -196.828187681529556
@@ 3 3 -196.526027079606024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6653 %
Double Excitation Contribution : 2.3347 %
||T1||/||T2|| : 6.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.982524 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.030981 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.054369 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.038535 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047081 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.031059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3752 %
Double Excitation Contribution : 2.6248 %
||T1||/||T2|| : 6.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.973934 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.039414 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.055898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8337 %
Double Excitation Contribution : 2.1663 %
||T1||/||T2|| : 6.7203
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 | 3 | | 0.975200 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033466 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.037902 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031074 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.053194 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.030593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.7459194786 20.2975015212
2 1.3602007680 37.0129456996
3 1.6848929078 45.8482682679
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.499209212007486
@@ 3 2 -196.884927922622836
@@ 3 3 -196.560235782742694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3174 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5100 %
||T1||/||T2|| : 12.0624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.983851 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018543 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.026205 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.017200 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.017610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1810 %
Double Excitation Contribution (+/-): 0.1857 % / 0.6333 %
||T1||/||T2|| : 11.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.978878 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022025 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019293 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.020824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4010 %
Double Excitation Contribution (+/-): 0.1274 % / 0.4717 %
||T1||/||T2|| : 12.8815
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 | 3 | | 0.966830 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.016865 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.022717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.3819952403 37.6060034605
2 1.3931871817 37.9105516769
3 1.8099814447 49.2521005055
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.863133450269117
@@ 4 2 -196.851941508908027
@@ 4 3 -196.435147245849578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3749 %
Double Excitation Contribution : 1.6251 %
||T1||/||T2|| : 7.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.693562 |
| 7 6 | 1 1 | 8 | | 0.693562 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011042 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005354 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005562 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005624 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009853 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005133 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009853 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005410 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005410 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006723 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006723 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011042 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005133 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009853 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009853 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012253 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011632 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011632 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005354 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005562 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005624 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005410 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005410 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006723 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006723 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011632 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012253 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011632 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007287 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007287 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007877 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007287 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007287 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007877 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007877 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007877 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006160 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005168 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005168 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006665 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006160 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006665 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007644 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023755 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017051 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023755 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006160 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012864 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014044 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.009015 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006183 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007644 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012381 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005168 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007644 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006160 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.009015 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006183 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012381 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005168 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007644 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023755 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012864 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017051 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023755 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014044 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.005224 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.005224 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007599 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006731 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006731 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006690 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007132 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007132 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007599 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005212 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006731 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007132 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006690 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006731 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007132 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005212 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.007846 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.007846 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.007846 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.007846 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012893 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010176 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.015897 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011058 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.019513 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011707 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007433 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013856 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.018982 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013330 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.018982 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013856 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010176 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013330 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011707 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007433 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013856 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.015897 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011058 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.019513 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012893 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013856 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.006604 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008795 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006754 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.007123 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010345 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.009740 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.005524 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.006604 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.015396 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008795 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.007123 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008373 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.009740 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.015396 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.005524 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.007123 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010345 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.007123 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006754 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.005099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0955 %
Double Excitation Contribution : 1.9045 %
||T1||/||T2|| : 7.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.695040 |
| 7 6 | 1 1 | 8 | | 0.695040 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030666 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1097 %
Double Excitation Contribution : 7.8903 %
||T1||/||T2|| : 3.4167
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 | 5 | | 0.675367 |
| 3 2 | 1 1 | 3 | | 0.675367 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.174114 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.070169 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.070168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191948
Printed all double excitations greater than 0.056179
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.3407180956 36.4827952172
2 1.3812622992 37.5860591196
3 1.7883022374 48.6621792667
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.904410594961462
@@ 4 2 -196.863866391334000
@@ 4 3 -196.456826453136614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5418 %
Double Excitation Contribution (+/-): 0.1098 % / 0.3484 %
||T1||/||T2|| : 14.7387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.690937 |
| 7 6 | 1 1 | 8 | | 0.690937 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005344 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002741 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002839 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003050 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003236 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006347 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002782 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002785 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004929 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004958 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002734 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004500 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002714 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002907 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003399 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005344 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004958 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002734 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004500 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002785 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004929 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005726 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004495 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003917 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005753 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002741 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002839 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003050 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003236 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006347 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002782 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002714 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003399 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002907 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005753 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005726 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004495 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003917 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003586 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003586 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003899 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003920 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003899 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004419 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003182 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004711 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003182 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004419 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004711 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011866 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008480 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005906 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007381 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003061 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008120 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005784 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007181 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003036 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004618 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003317 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003214 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002972 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006393 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003799 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003061 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003036 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004618 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003317 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003214 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002972 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006393 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003799 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007381 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008120 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005784 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008480 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011866 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005906 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007181 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002772 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003704 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003325 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003570 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002772 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003704 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003325 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003570 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003849 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003271 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003849 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003006 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006377 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004931 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006923 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005185 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009027 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009438 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003364 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005548 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003629 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004358 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009906 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006692 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009906 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006847 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004931 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006692 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003364 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005548 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003629 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006847 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006923 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005185 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003006 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009027 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009438 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006377 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004358 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.002755 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003938 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003743 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003179 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004694 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004480 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004811 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.002955 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.002755 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006503 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003938 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003239 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004811 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006503 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.002955 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003743 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004694 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004480 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003239 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.002708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4112 %
Double Excitation Contribution (+/-): 0.1267 % / 0.4622 %
||T1||/||T2|| : 12.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697167 |
| 7 6 | 1 1 | 8 | | -0.697167 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015420 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8295 %
Double Excitation Contribution (+/-): 0.2599 % / 0.9106 %
||T1||/||T2|| : 9.1888
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 | 5 | | 0.690430 |
| 3 2 | 1 1 | 3 | | 0.690431 |
+-----------------------------------------------------------------------------+
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.029181 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.029181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021638
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1412275299 31.0543807862
2 1.2399809207 33.7415972456
3 1.3567036397 36.9177839977
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.103901160716418
@@ 5 2 -197.005147769905591
@@ 5 3 -196.888425050927566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2746 %
Double Excitation Contribution : 1.7254 %
||T1||/||T2|| : 7.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699528 |
| 3 7 | 1 1 | 24 | | -0.699528 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.040659 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.040659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0540 %
Double Excitation Contribution : 1.9460 %
||T1||/||T2|| : 7.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.690193 |
| 3 7 | 1 1 | 24 | | 0.690193 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.040994 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.027976 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.027976 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.040994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3729 %
Double Excitation Contribution : 2.6271 %
||T1||/||T2|| : 6.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.978307 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.051122 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065243 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.035389 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.035389 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032417
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0512735431 28.6066082921
2 1.1030084681 30.0143872122
3 1.2988230464 35.3427729372
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.193855147445646
@@ 5 2 -197.142120222488359
@@ 5 3 -196.946305644149788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5752 %
Double Excitation Contribution (+/-): 0.1252 % / 0.2996 %
||T1||/||T2|| : 15.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693735 |
| 3 7 | 1 1 | 24 | | 0.693735 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015092 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4935 %
Double Excitation Contribution (+/-): 0.1275 % / 0.3790 %
||T1||/||T2|| : 14.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701866 |
| 3 7 | 1 1 | 24 | | 0.701866 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015935 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2562 %
Double Excitation Contribution (+/-): 0.2185 % / 0.5253 %
||T1||/||T2|| : 11.5519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974929 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.019694 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.017911 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.017911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017249
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1061664331 30.1003198110
2 1.3699932801 37.2794135087
3 1.4693388954 39.9827452164
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.138962257492068
@@ 6 2 -196.875135410524166
@@ 6 3 -196.775789795216724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5670 %
Double Excitation Contribution : 2.4330 %
||T1||/||T2|| : 6.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.978166 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.039498 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.032234 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.053414 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.037246 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7249 %
Double Excitation Contribution : 2.2751 %
||T1||/||T2|| : 6.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.957244 |
| 5 2 | 1 1 | 5 | | 0.228540 |
+-----------------------------------------------------------------------------+
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.033976 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.035564 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6291 %
Double Excitation Contribution : 4.3709 %
||T1||/||T2|| : 4.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.207117 |
| 5 2 | 1 1 | 5 | | 0.938249 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.058609 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.088992 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055911 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.053984 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041814
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0981873113 29.8831968626
2 1.3092450983 35.6263713953
3 1.4392825590 39.1648707004
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.146941379270999
@@ 6 2 -196.935883592265981
@@ 6 3 -196.805846131553466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4905 %
||T1||/||T2|| : 12.6273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.987242 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.022879 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.019214 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5052 %
||T1||/||T2|| : 12.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.923341 |
| 5 2 | 1 1 | 5 | | 0.348708 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.017881 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.018683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.2897 % / 0.9831 %
||T1||/||T2|| : 8.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.341736 |
| 5 2 | 1 1 | 5 | | 0.901072 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.026100 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031646 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.038442 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027783 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.023156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022564
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1061664331 30.1003198110
2 1.3699932801 37.2794135087
3 1.4693388954 39.9827452164
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.138962257492068
@@ 7 2 -196.875135410524166
@@ 7 3 -196.775789795216724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5670 %
Double Excitation Contribution : 2.4330 %
||T1||/||T2|| : 6.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.978166 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.032234 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.039498 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033889 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.037246 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.053414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7249 %
Double Excitation Contribution : 2.2751 %
||T1||/||T2|| : 6.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.957244 |
| 5 3 | 1 1 | 6 | | 0.228540 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.033976 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.035564 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6291 %
Double Excitation Contribution : 4.3709 %
||T1||/||T2|| : 4.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.207117 |
| 5 3 | 1 1 | 6 | | 0.938249 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.058609 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.088992 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055911 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055530 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.053984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041814
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0981873113 29.8831968626
2 1.3092450983 35.6263713953
3 1.4392825590 39.1648707004
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.146941379270999
@@ 7 2 -196.935883592265981
@@ 7 3 -196.805846131553494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4905 %
||T1||/||T2|| : 12.6273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.987242 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018065 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.019214 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.022879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5052 %
||T1||/||T2|| : 12.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.923341 |
| 5 3 | 1 1 | 6 | | 0.348708 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.017881 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.018683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.2897 % / 0.9831 %
||T1||/||T2|| : 8.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.341736 |
| 5 3 | 1 1 | 6 | | 0.901072 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.026100 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031646 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.038442 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027783 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.023156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022564
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1388176051 30.9888033975
2 1.1412275302 31.0543807961
3 2.0620387469 56.1109285977
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.106311085478922
@@ 8 2 -197.103901160350262
@@ 8 3 -196.183089943684138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3399 %
Double Excitation Contribution : 1.6601 %
||T1||/||T2|| : 7.6966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.699362 |
| 3 6 | 1 1 | 8 | | 0.699362 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011202 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011202 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.006756 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.006756 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008012 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012742 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012742 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008954 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008954 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008012 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007335 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.020773 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.020773 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.014510 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.014510 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007335 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016529 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012682 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005545 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007041 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012682 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016529 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007041 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.005545 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013288 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013288 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006100 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006100 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006774 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.019701 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017379 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010320 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006774 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017379 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.019701 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007702 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007702 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.009977 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.009977 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014559 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011658 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014559 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011658 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010320 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008623 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008623 |
| 6 3 1 1 | 1 2 2 2 | 3 4 | 335 | 0.005234 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005289 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011073 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009765 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005953 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009765 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011291 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.010910 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011291 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007629 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009170 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006831 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007051 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006763 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007051 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006763 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007185 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007747 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008069 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007747 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008513 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.006214 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006169 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.006245 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006577 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008513 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005642 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006732 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005642 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006732 |
| 7 2 1 1 | 1 2 2 2 | 3 4 | 696 | -0.005234 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005289 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011073 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005953 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009765 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009765 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010910 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011291 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011291 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007629 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007051 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006763 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009170 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006831 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007051 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006763 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007185 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008069 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007747 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007747 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005642 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.006214 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.006245 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005642 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006169 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006577 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006732 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008513 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008513 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006732 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.024788 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015532 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017810 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006774 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017854 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009443 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006823 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006199 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013222 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007702 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006774 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006823 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006199 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013222 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007702 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.017810 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017854 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015532 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.024788 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.005154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2746 %
Double Excitation Contribution : 1.7254 %
||T1||/||T2|| : 7.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699527 |
| 3 6 | 1 1 | 8 | | 0.699528 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011187 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011187 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.006950 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.006950 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008050 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012672 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012672 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009240 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009240 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008050 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007379 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.020953 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.020953 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.014849 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.014849 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007379 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017024 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.012957 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005292 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007151 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012957 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017024 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007151 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005292 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013801 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013801 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006148 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006148 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.024179 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.018754 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011243 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018754 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024179 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014648 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011558 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014648 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011558 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011243 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008833 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008833 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005393 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005674 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.010861 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009681 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005570 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009557 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008561 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010572 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011117 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007441 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009464 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006655 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007022 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006653 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005424 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.005738 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007519 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007131 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007464 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008391 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010754 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.009900 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.010058 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011368 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005448 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006620 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005393 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005674 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.010861 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005570 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009557 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009681 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010572 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011117 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008561 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007441 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005424 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009464 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006655 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007022 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006653 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.005738 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007131 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007464 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007519 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005448 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.010754 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010058 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.009900 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011368 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006620 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008391 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025311 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020501 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016861 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006725 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017883 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009213 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007034 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006208 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013378 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007618 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006725 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007034 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006208 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013378 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007617 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.016861 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017883 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020501 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.025311 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.005254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 56.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8632 %
Double Excitation Contribution : 4.1368 %
||T1||/||T2|| : 4.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.691027 |
| 7 2 | 1 1 | 3 | | -0.691279 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.042192 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.064687 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.064664 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.042176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040678
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1030098189 30.0144239690
2 1.1398661369 31.0173353988
3 2.0370106563 55.4298796090
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.142118871698699
@@ 8 2 -197.105262553695127
@@ 8 3 -196.208118034259343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4935 %
Double Excitation Contribution (+/-): 0.1275 % / 0.3790 %
||T1||/||T2|| : 14.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701865 |
| 3 6 | 1 1 | 8 | | 0.701865 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005536 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005536 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003151 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003151 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003996 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006258 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006258 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003480 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004277 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003480 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004277 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003996 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003607 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010369 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010369 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006554 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.006727 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006554 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006727 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003607 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008116 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006034 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003588 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003634 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004002 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006034 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008116 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003635 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006705 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006705 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003450 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003450 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008873 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005735 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004206 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004967 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005735 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.008873 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005931 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004349 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004349 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009752 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005931 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007115 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005320 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005740 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005353 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007115 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005320 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005740 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004967 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003882 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003882 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.002911 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003327 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003922 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.009924 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005404 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004902 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005616 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004647 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003080 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005618 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006802 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005027 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004098 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004169 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003737 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002919 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003391 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003546 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003438 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003536 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003675 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003962 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003916 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003026 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002995 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003097 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002965 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003306 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005191 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004245 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003369 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.002911 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003327 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003922 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009924 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005404 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005616 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004647 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004902 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006802 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005027 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004098 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004169 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003080 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005618 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003737 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003546 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003438 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.002919 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003391 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003536 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003962 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003916 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003675 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003026 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.002995 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002965 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003097 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003306 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004245 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003369 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004002 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003588 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012854 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007998 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005353 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009752 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008730 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003393 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005774 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004206 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004753 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003603 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003206 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006933 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003847 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003393 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003603 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003206 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006933 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003847 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008730 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005774 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007998 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012854 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4223 %
Double Excitation Contribution (+/-): 0.1510 % / 0.4267 %
||T1||/||T2|| : 13.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703167 |
| 3 6 | 1 1 | 8 | | -0.703167 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005615 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005615 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003368 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003368 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004066 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006328 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006328 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003685 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004560 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003685 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004560 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004066 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003727 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010571 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010571 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006896 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007153 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006896 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007153 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.003727 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008444 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006222 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003539 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004178 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006222 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008444 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003808 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007020 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007020 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003735 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003735 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003418 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011233 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006419 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005032 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005561 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003418 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006419 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011233 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003866 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.006306 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003866 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010456 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006306 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007242 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005697 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005759 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005484 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007242 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005697 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005759 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005561 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004122 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004122 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003488 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003911 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010078 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005574 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004877 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005692 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004877 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004356 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007350 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005283 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004453 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004356 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003775 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003493 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003115 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003845 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003820 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003845 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.006177 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005653 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006062 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004980 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.006889 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005480 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006986 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005989 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003488 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003911 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010078 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005574 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005692 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004877 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004877 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007350 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005283 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004453 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004356 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004356 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003775 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003493 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003115 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003820 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003845 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003845 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.005653 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005480 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004980 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005989 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004178 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003539 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013245 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010485 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005484 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010456 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008200 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003418 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005671 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005032 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004676 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003654 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003222 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007001 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003866 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003418 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003654 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003222 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007001 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003866 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008200 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005671 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010485 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013245 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.003040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6397 %
Double Excitation Contribution (+/-): 0.2604 % / 1.0999 %
||T1||/||T2|| : 8.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.699739 |
| 7 2 | 1 1 | 3 | | 0.699745 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.023936 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.032847 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.032847 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.023936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023326
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.2451286905824759
Iter. 1: Coupled cluster CC3 energy : -198.2487066434351846
Iter. 2: Coupled cluster CC3 energy : -198.2486007548763212
Iter. 3: Coupled cluster CC3 energy : -198.2486337068563671
Iter. 4: Coupled cluster CC3 energy : -198.2486359895544297
Iter. 5: Coupled cluster CC3 energy : -198.2486353778408841
Iter. 6: Coupled cluster CC3 energy : -198.2486354014112919
Iter. 7: Coupled cluster CC3 energy : -198.2486354061863096
CC3 energy converged to within 0.10D-07 is -198.248635406186
Final 2-norm of the CC vector function: 3.89501387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2451286906
Total CC3 energy: -198.2486354062
+--------------------------------------------+
! 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: 1541
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= 1.619691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3939863841 37.9322990815
2 1.5047320477 40.9458418833
3 1.6124985636 43.8783179511
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.854649022075137
@@ 1 2 -196.743903358476842
@@ 1 3 -196.636136842622733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1513 %
Double Excitation Contribution : 1.8487 %
||T1||/||T2|| : 7.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.694837 |
| 7 7 | 1 1 | 23 | | -0.694837 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028383 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028383 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027564 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198143
Printed all double excitations greater than 0.027194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8650 %
Double Excitation Contribution : 6.1350 %
||T1||/||T2|| : 3.9115
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 | 6 | | 0.260586 |
| 5 5 | 1 1 | 15 | | 0.550525 |
| 6 6 | 1 1 | 21 | | 0.520648 |
| 7 7 | 1 1 | 23 | | 0.520648 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.107915 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.067235 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.107915 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.067235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193768
Printed all double excitations greater than 0.049538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3255 %
Double Excitation Contribution : 12.6745 %
||T1||/||T2|| : 2.6249
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 | 11 | | -0.229715 |
| 3 3 | 1 1 | 13 | | -0.229715 |
| 5 5 | 1 1 | 15 | | 0.667131 |
| 6 6 | 1 1 | 21 | | -0.388235 |
| 7 7 | 1 1 | 23 | | -0.388235 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191176 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.079019 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191176 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.079019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.186896
Printed all double excitations greater than 0.071203
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= 1.612499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.393983 37.932219
2 1.504738 40.946016
3 1.612532 43.879233
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.636103211100192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1513 %
Double Excitation Contribution : 1.8487 %
||T1||/||T2|| : 7.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.694837 |
| 7 7 | 1 1 | 23 | | -0.694837 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028383 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028383 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027564 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198143
Printed all double excitations greater than 0.027194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8721 %
Double Excitation Contribution : 6.1279 %
||T1||/||T2|| : 3.9139
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 | 6 | | 0.260609 |
| 5 5 | 1 1 | 15 | | 0.550488 |
| 6 6 | 1 1 | 21 | | 0.520693 |
| 7 7 | 1 1 | 23 | | 0.520693 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.107783 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.067198 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.107783 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.067198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193775
Printed all double excitations greater than 0.049509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3545 %
Double Excitation Contribution : 12.6455 %
||T1||/||T2|| : 2.6283
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 | 11 | | -0.229746 |
| 3 3 | 1 1 | 13 | | -0.229746 |
| 5 5 | 1 1 | 15 | | 0.667475 |
| 6 6 | 1 1 | 21 | | -0.388120 |
| 7 7 | 1 1 | 23 | | -0.388120 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.190846 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.078948 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.190846 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.078948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.186927
Printed all double excitations greater than 0.071121
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= 1.504738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.393962 37.931629
2 1.504875 40.949732
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= 1.504875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.393962 37.931630
2 1.504875 40.949732
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.743760412914497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1571 %
Double Excitation Contribution : 1.8429 %
||T1||/||T2|| : 7.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.694870 |
| 7 7 | 1 1 | 23 | | -0.694870 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028351 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028351 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027429 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9814 %
Double Excitation Contribution : 6.0186 %
||T1||/||T2|| : 3.9516
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 | 6 | | 0.261189 |
| 5 5 | 1 1 | 15 | | 0.550186 |
| 6 6 | 1 1 | 21 | | 0.521184 |
| 7 7 | 1 1 | 23 | | 0.521184 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.105852 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.066566 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.105852 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193888
Printed all double excitations greater than 0.049066
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.393962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.393941 37.931072
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.854694110875187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1630 %
Double Excitation Contribution : 1.8370 %
||T1||/||T2|| : 7.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.694895 |
| 7 7 | 1 1 | 23 | | -0.694895 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028323 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028323 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027291 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027107
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.519224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2717719557 34.6066753133
2 1.3416260122 36.5075008835
3 1.5234749155 41.4558612592
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.976863450513321
@@ 1 2 -196.907009394005286
@@ 1 3 -196.725160490713677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6486 %
Double Excitation Contribution (+/-): 0.1411 % / 0.2102 %
||T1||/||T2|| : 16.8404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.215722 |
| 6 6 | 1 1 | 21 | | 0.655426 |
| 7 7 | 1 1 | 23 | | 0.655426 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5118 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3702 %
||T1||/||T2|| : 14.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.690287 |
| 7 7 | 1 1 | 23 | | 0.690287 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0119 %
Double Excitation Contribution (+/-): 0.2081 % / 0.7800 %
||T1||/||T2|| : 10.0104
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 | 6 | | 0.430537 |
| 5 5 | 1 1 | 15 | | 0.852094 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.025174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019880
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= 1.523475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271774 34.606740
2 1.341628 36.507559
3 1.523482 41.456050
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.725153563632233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6486 %
Double Excitation Contribution (+/-): 0.1411 % / 0.2102 %
||T1||/||T2|| : 16.8404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.215719 |
| 6 6 | 1 1 | 21 | | 0.655427 |
| 7 7 | 1 1 | 23 | | 0.655427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5118 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3702 %
||T1||/||T2|| : 14.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.690287 |
| 7 7 | 1 1 | 23 | | 0.690287 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0119 %
Double Excitation Contribution (+/-): 0.2081 % / 0.7800 %
||T1||/||T2|| : 10.0104
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 | 6 | | 0.430537 |
| 5 5 | 1 1 | 15 | | 0.852095 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.025174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019880
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= 1.341628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271712 34.605047
2 1.341586 36.506426
Converged root to diff. 0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.907048906974580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6494 %
Double Excitation Contribution (+/-): 0.1408 % / 0.2098 %
||T1||/||T2|| : 16.8593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.215749 |
| 6 6 | 1 1 | 21 | | 0.655433 |
| 7 7 | 1 1 | 23 | | 0.655433 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5129 %
Double Excitation Contribution (+/-): 0.1177 % / 0.3694 %
||T1||/||T2|| : 14.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.690300 |
| 7 7 | 1 1 | 23 | | 0.690300 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013959
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.271712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271691 34.604482
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.976944046086487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6498 %
Double Excitation Contribution (+/-): 0.1406 % / 0.2096 %
||T1||/||T2|| : 16.8698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.215792 |
| 6 6 | 1 1 | 21 | | 0.655427 |
| 7 7 | 1 1 | 23 | | 0.655427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011835
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.719102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8016245390 21.8133133233
2 1.4158290341 38.5266678227
3 1.7198090453 46.7983847007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.447010867171940
@@ 2 2 -196.832806372081080
@@ 2 3 -196.528826360837826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3836 %
Double Excitation Contribution : 2.6164 %
||T1||/||T2|| : 6.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.980716 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050868 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042397 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032755 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0195 %
Double Excitation Contribution : 2.9805 %
||T1||/||T2|| : 5.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.971472 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.064118 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045731 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6505 %
Double Excitation Contribution : 2.3495 %
||T1||/||T2|| : 6.4469
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 | 3 | | 0.974115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.034745 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.039211 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031457 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055510 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030656
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= 1.719809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801626 21.813350
2 1.415829 38.526662
3 1.719809 46.798392
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.528826094291389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3836 %
Double Excitation Contribution : 2.6164 %
||T1||/||T2|| : 6.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.980716 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050868 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042397 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032755 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0195 %
Double Excitation Contribution : 2.9805 %
||T1||/||T2|| : 5.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.971472 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.064118 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045731 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6505 %
Double Excitation Contribution : 2.3495 %
||T1||/||T2|| : 6.4469
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 | 3 | | 0.974115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.034745 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.039211 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031457 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055510 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030656
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= 1.415829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801151 21.800416
2 1.415958 38.530175
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= 1.415958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801151 21.800422
2 1.415958 38.530175
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.832677502108083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4035 %
Double Excitation Contribution : 2.5965 %
||T1||/||T2|| : 6.1248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.980846 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050565 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042085 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032614 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0426 %
Double Excitation Contribution : 2.9574 %
||T1||/||T2|| : 5.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.971642 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.063540 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045252 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034394
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800402 21.780037
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800401 21.780012
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.448234660777558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4367 %
Double Excitation Contribution : 2.5633 %
||T1||/||T2|| : 6.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.981061 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050069 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.041572 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032384 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058713 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.032085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032021
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.684893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7515051603 20.4494956524
2 1.3590565963 36.9818112052
3 1.6856426099 45.8686686982
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.497130245896528
@@ 2 2 -196.889578809877207
@@ 2 3 -196.562992796304798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2400 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
||T1||/||T2|| : 11.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.982767 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028414 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.019051 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020277 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
||T1||/||T2|| : 10.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.977084 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025432 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019404 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019992 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
||T1||/||T2|| : 12.3290
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 | 3 | | 0.966078 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017599 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
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= 1.685643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751507 20.449543
2 1.359057 36.981815
3 1.685643 45.868680
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.562992367602163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2400 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
||T1||/||T2|| : 11.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.982766 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028414 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.019051 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020277 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
||T1||/||T2|| : 10.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.977084 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025432 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019404 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019992 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
||T1||/||T2|| : 12.3290
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 | 3 | | 0.966078 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017599 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
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= 1.359057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751013 20.436090
2 1.359174 36.984996
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= 1.359174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751013 20.436096
2 1.359174 36.984997
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.889461735080289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2457 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5636 %
||T1||/||T2|| : 11.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.982854 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028244 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018892 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020132 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0830 %
Double Excitation Contribution (+/-): 0.2052 % / 0.7118 %
||T1||/||T2|| : 10.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.977229 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025180 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019193 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019954 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750296 20.416600
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750295 20.416571
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.498340188829502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2546 %
Double Excitation Contribution (+/-): 0.1885 % / 0.5570 %
||T1||/||T2|| : 11.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.982985 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.027965 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018647 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.019907 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017268
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.719102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8016245390 21.8133133233
2 1.4158290341 38.5266678227
3 1.7198090453 46.7983847007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.447010867171940
@@ 3 2 -196.832806372081080
@@ 3 3 -196.528826360837797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3836 %
Double Excitation Contribution : 2.6164 %
||T1||/||T2|| : 6.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.980716 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032755 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059726 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042397 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0195 %
Double Excitation Contribution : 2.9805 %
||T1||/||T2|| : 5.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.971472 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037142 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045731 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.064118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6505 %
Double Excitation Contribution : 2.3495 %
||T1||/||T2|| : 6.4469
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 | 3 | | 0.974115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.034745 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.039211 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031963 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055510 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030656
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= 1.719809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801626 21.813350
2 1.415829 38.526662
3 1.719809 46.798392
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.528826094291361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3836 %
Double Excitation Contribution : 2.6164 %
||T1||/||T2|| : 6.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.980716 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032755 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059726 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042397 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0195 %
Double Excitation Contribution : 2.9805 %
||T1||/||T2|| : 5.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.971472 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037142 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045731 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.064118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6505 %
Double Excitation Contribution : 2.3495 %
||T1||/||T2|| : 6.4469
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 | 3 | | 0.974115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.034745 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.039211 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031963 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055510 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030656
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= 1.415829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801151 21.800416
2 1.415958 38.530175
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= 1.415958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801151 21.800422
2 1.415958 38.530175
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.832677502108083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4035 %
Double Excitation Contribution : 2.5965 %
||T1||/||T2|| : 6.1248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.980846 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032614 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059348 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042085 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0426 %
Double Excitation Contribution : 2.9574 %
||T1||/||T2|| : 5.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.971642 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036759 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045252 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.063540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034394
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800402 21.780037
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800401 21.780012
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.448234660777558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4367 %
Double Excitation Contribution : 2.5633 %
||T1||/||T2|| : 6.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.981061 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032384 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058713 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.041572 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050069 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.032085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032021
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.684893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7515051603 20.4494956524
2 1.3590565963 36.9818112052
3 1.6856426099 45.8686686982
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.497130245896528
@@ 3 2 -196.889578809877207
@@ 3 3 -196.562992796304769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2400 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
||T1||/||T2|| : 11.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.982767 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020277 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028414 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.019051 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
||T1||/||T2|| : 10.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.977084 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019404 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025432 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019992 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
||T1||/||T2|| : 12.3290
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 | 3 | | 0.966078 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017599 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
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= 1.685643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751507 20.449543
2 1.359057 36.981815
3 1.685643 45.868680
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.562992367602135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2400 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
||T1||/||T2|| : 11.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.982766 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020277 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028414 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.019051 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
||T1||/||T2|| : 10.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.977084 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019404 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025432 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019992 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
||T1||/||T2|| : 12.3290
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 | 3 | | 0.966078 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017599 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
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= 1.359057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751013 20.436090
2 1.359174 36.984996
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= 1.359174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751013 20.436096
2 1.359174 36.984997
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.889461735080289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2457 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5636 %
||T1||/||T2|| : 11.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.982854 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020132 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028244 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018892 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0830 %
Double Excitation Contribution (+/-): 0.2052 % / 0.7118 %
||T1||/||T2|| : 10.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.977229 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019193 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025180 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019954 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750296 20.416600
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750295 20.416571
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.498340188829502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2546 %
Double Excitation Contribution (+/-): 0.1885 % / 0.5570 %
||T1||/||T2|| : 11.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.982985 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.019907 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.027965 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018647 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017268
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.809981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3830499040 37.6347023190
2 1.3940291944 37.9334640084
3 1.6558720880 45.0585715898
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.865585502195898
@@ 4 2 -196.854606211797886
@@ 4 3 -196.592763318161758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2681 %
Double Excitation Contribution : 1.7319 %
||T1||/||T2|| : 7.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.692710 |
| 7 6 | 1 1 | 8 | | 0.692710 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011199 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005601 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005760 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005702 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009987 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005398 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009987 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005578 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005578 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006795 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006795 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011199 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005398 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009987 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009987 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012981 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011776 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011776 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005601 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005760 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005702 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005578 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005578 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006795 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006795 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011776 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012981 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011776 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007516 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007516 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007961 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007516 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007516 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007961 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007961 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007961 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006289 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005281 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005281 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006374 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006289 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006374 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007782 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024477 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017237 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024477 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006289 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012901 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014505 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008935 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006177 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007782 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012724 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005281 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007782 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006289 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008935 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006177 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012724 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005281 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007782 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024477 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012901 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017237 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024477 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014505 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007747 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006845 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006845 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006965 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007261 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007261 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007747 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005305 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006845 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007261 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006965 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006845 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007261 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005305 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008098 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008098 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008098 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008098 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013288 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010559 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016556 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011320 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020165 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.012011 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007497 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014221 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019722 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013607 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019722 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014221 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010559 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013607 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.012011 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007497 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014221 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016556 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011320 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020165 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013288 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014221 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007237 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009043 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007855 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009270 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010654 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010626 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006254 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007237 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016408 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009043 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009270 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008614 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010626 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016408 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006254 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009270 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010654 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009270 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007855 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.005264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8028 %
Double Excitation Contribution : 2.1972 %
||T1||/||T2|| : 6.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.693597 |
| 7 6 | 1 1 | 8 | | 0.693597 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.039297 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031440 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2800 %
Double Excitation Contribution : 99.7200 %
||T1||/||T2|| : 0.0530
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 | 5 | | -0.015977 |
| 3 2 | 1 1 | 3 | | -0.015977 |
| 6 7 | 1 1 | 10 | | 0.033514 |
| 7 6 | 1 1 | 8 | | 0.033514 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.935322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.010583
Printed all double excitations greater than 0.199720
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= 1.655872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383006 37.633502
2 1.393994 37.932500
3 1.661929 45.223392
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= 1.661929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383008 37.633567
2 1.393996 37.932556
3 1.661700 45.217170
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= 1.661700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383008 37.633564
2 1.393996 37.932554
3 1.661709 45.217405
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.586926297447633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2716 %
Double Excitation Contribution : 1.7284 %
||T1||/||T2|| : 7.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.692730 |
| 7 6 | 1 1 | 8 | | 0.692730 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011196 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005598 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005755 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005701 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009985 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005390 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009985 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005575 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005575 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006794 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006794 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011196 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005390 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009985 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009985 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012961 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011774 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011774 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005598 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005755 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005701 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005575 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005575 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006794 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006794 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011774 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012961 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011774 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007512 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007512 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007960 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007512 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007512 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007960 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007960 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007960 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006287 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005279 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005279 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006383 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006287 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006383 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007780 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024443 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017216 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024443 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006287 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012884 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014486 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008929 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007780 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012708 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005279 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007780 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006287 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008929 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012708 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005279 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007780 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024443 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012884 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017216 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024443 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014486 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007744 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006843 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006843 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006959 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007258 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007258 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007744 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005303 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006843 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007258 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006959 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006843 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007258 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005303 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008092 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008092 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008092 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008092 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013276 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010550 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016529 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011316 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020149 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.012007 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007496 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014207 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019694 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013603 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019694 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014207 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010550 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013603 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.012007 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007496 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014207 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016529 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011316 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020149 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013276 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014207 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007218 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009040 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007823 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009207 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010649 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010604 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006232 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007218 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016382 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009040 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009207 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008610 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010604 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016382 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006232 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009207 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010649 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009207 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007823 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.005259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8164 %
Double Excitation Contribution : 2.1836 %
||T1||/||T2|| : 6.6929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.693654 |
| 7 6 | 1 1 | 8 | | 0.693654 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.038389 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031403 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2790 %
Double Excitation Contribution : 99.7210 %
||T1||/||T2|| : 0.0529
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 | 5 | | -0.016395 |
| 3 2 | 1 1 | 3 | | -0.016395 |
| 6 7 | 1 1 | 10 | | 0.033230 |
| 7 6 | 1 1 | 8 | | 0.033230 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.934126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.010564
Printed all double excitations greater than 0.199721
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= 1.393996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.382940 37.631724
2 1.393941 37.931074
Converged root to diff. 0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.854694054381440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2772 %
Double Excitation Contribution : 1.7228 %
||T1||/||T2|| : 7.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.692765 |
| 7 6 | 1 1 | 8 | | 0.692765 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011191 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005588 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005748 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005699 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009981 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005378 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009981 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005570 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005570 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006793 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006793 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011191 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005378 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009981 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009981 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012927 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011769 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011769 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005588 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005748 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005699 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005570 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005570 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006793 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006793 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011769 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012927 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011769 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007505 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007505 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007958 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007505 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007505 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007958 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007958 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007958 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006284 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005275 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005275 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006398 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006284 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006398 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007776 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024388 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017187 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024388 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006284 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012861 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014454 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008922 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007776 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012685 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005275 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007776 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006284 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008922 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012685 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005275 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007776 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024388 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012861 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017187 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024388 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014454 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007740 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006839 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006839 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006948 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007254 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007254 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007740 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005300 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006839 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007254 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006948 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006839 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007254 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005300 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008084 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008084 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008084 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008084 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013257 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010535 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016487 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011308 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020124 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011999 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007495 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019650 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013594 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019650 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010535 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013594 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011999 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007495 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016487 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011308 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020124 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013257 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007191 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009034 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007774 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009106 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010640 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010560 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006202 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007191 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016344 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009034 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009106 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008604 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010560 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016344 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006202 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009106 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010640 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009106 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007774 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.005250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8373 %
Double Excitation Contribution : 2.1627 %
||T1||/||T2|| : 6.7260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.693742 |
| 7 6 | 1 1 | 8 | | 0.693742 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.037009 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031339 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.382940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.382937 37.631620
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.865698782335642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2772 %
Double Excitation Contribution : 1.7228 %
||T1||/||T2|| : 7.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.692765 |
| 7 6 | 1 1 | 8 | | 0.692765 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011191 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005588 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005748 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005699 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009981 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005378 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009981 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005570 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005570 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006793 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006793 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011191 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005378 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009981 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009981 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012927 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011769 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011769 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005588 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005748 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005699 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005570 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005570 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006793 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006793 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011769 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012927 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011769 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007505 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007505 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007958 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007505 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007505 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007958 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007958 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007958 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006284 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005275 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005275 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006398 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006284 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006398 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007776 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024388 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017187 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024388 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006284 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012861 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014454 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008922 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007776 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012685 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005275 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007776 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006284 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008922 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012685 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005275 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007776 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024388 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012861 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017187 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024388 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014454 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007740 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006839 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006839 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006948 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007254 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007254 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007740 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005300 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006839 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007254 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006948 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006839 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007254 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005300 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008084 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008084 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008084 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008084 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013257 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010535 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016487 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011308 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020124 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011999 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007495 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019650 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013594 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019650 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010535 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013594 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011999 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007495 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016487 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011308 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020124 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013257 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007191 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009034 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007774 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009106 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010640 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010560 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006202 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007191 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016344 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009034 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009106 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008604 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010560 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016344 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006202 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009106 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010640 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009106 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007774 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.005250
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.788302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3417004648 36.5095268422
2 1.3822666934 37.6133900737
3 1.6050304833 43.6751011503
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.906934941392365
@@ 4 2 -196.866368712823146
@@ 4 3 -196.643604922866871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5101 %
Double Excitation Contribution (+/-): 0.1184 % / 0.3714 %
||T1||/||T2|| : 14.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.690258 |
| 7 6 | 1 1 | 8 | | 0.690258 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005427 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002932 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002926 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003113 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003316 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006785 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002840 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002807 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004994 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005146 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004571 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002809 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002955 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003450 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005427 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005146 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004571 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002807 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004994 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006168 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004725 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003956 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005820 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002932 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002926 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003113 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003316 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006785 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002840 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002809 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003450 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002955 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005820 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006168 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004725 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003956 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003709 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003709 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003957 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003988 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003957 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004727 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003528 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004850 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003528 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004727 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004850 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012262 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008589 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006002 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007534 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003121 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008613 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005806 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007421 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002938 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004602 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003473 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003007 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006556 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003860 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003121 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002938 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004602 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003473 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003007 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006556 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003860 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007534 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008613 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005806 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008589 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012262 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006002 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007421 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002857 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003775 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003376 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003628 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002857 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003775 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003376 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003628 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003984 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003363 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003984 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003271 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006549 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005103 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007213 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005307 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009377 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009736 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003449 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005687 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003656 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004497 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010316 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006830 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010316 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007014 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005103 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006830 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003449 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005687 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003656 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007014 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007213 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005307 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003271 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009377 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009736 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006549 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004497 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003046 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004054 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003026 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004747 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003237 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004837 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005016 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005219 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003241 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003046 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006931 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004054 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003316 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005219 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006931 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003241 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004747 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004837 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005016 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003026 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003316 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3072 %
Double Excitation Contribution (+/-): 0.1383 % / 0.5545 %
||T1||/||T2|| : 11.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.696359 |
| 7 6 | 1 1 | 8 | | -0.696359 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.023681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4549 %
Double Excitation Contribution (+/-): 0.4775 % / 98.0675 %
||T1||/||T2|| : 0.1215
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 | 5 | | -0.031138 |
| 3 2 | 1 1 | 3 | | 0.031138 |
| 6 7 | 1 1 | 10 | | 0.078883 |
| 7 6 | 1 1 | 8 | | -0.078883 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.930887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.024124
Printed all double excitations greater than 0.198540
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= 1.605030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341652 36.508213
2 1.382224 37.612224
3 1.612563 43.880061
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= 1.612563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341656 36.508320
2 1.382228 37.612337
3 1.612268 43.872044
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= 1.612268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341656 36.508316
2 1.382228 37.612332
3 1.612280 43.872358
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.636355877193552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5113 %
Double Excitation Contribution (+/-): 0.1181 % / 0.3706 %
||T1||/||T2|| : 14.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.690274 |
| 7 6 | 1 1 | 8 | | 0.690274 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005425 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002926 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003111 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003315 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006771 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002838 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004992 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005138 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004569 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002807 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002953 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003449 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005425 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005138 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004569 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004992 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006154 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004719 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003955 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005818 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002926 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003111 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003315 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006771 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002838 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002807 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003449 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002953 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005818 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006154 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004719 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003955 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003707 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003707 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003955 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003986 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003955 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004717 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003513 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004843 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003513 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004717 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004843 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012245 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008580 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005997 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007524 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003120 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008590 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005797 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007411 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002937 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004599 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003467 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003003 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006549 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003859 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003120 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002937 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004599 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003467 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003003 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006549 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003859 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007524 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008590 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005797 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008580 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012245 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005997 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007411 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002855 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003774 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003375 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003627 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002855 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003774 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003375 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003627 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003982 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003361 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003982 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003264 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006541 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005096 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007199 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005301 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009366 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009726 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003445 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005682 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004489 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010300 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006824 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010300 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007006 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005096 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006824 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003445 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005682 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007006 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007199 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005301 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003264 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009366 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009726 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006541 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004489 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003037 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004050 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003011 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004730 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003234 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004832 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005001 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005208 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003231 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003037 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006919 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004050 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003312 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005208 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006919 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003231 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004730 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004832 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005001 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003011 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003312 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3134 %
Double Excitation Contribution (+/-): 0.1379 % / 0.5487 %
||T1||/||T2|| : 12.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.696389 |
| 7 6 | 1 1 | 8 | | -0.696389 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.022911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4303 %
Double Excitation Contribution (+/-): 0.4813 % / 98.0884 %
||T1||/||T2|| : 0.1205
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 | 5 | | -0.031721 |
| 3 2 | 1 1 | 3 | | 0.031721 |
| 6 7 | 1 1 | 10 | | 0.077853 |
| 7 6 | 1 1 | 8 | | -0.077853 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.929563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.023919
Printed all double excitations greater than 0.198565
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= 1.382228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341599 36.506779
2 1.382171 37.610778
Converged root to diff. 0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.866464688290904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5127 %
Double Excitation Contribution (+/-): 0.1177 % / 0.3696 %
||T1||/||T2|| : 14.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.690293 |
| 7 6 | 1 1 | 8 | | 0.690293 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005422 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002919 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002923 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003109 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003313 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006754 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002837 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004990 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005129 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004566 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002805 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002952 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003448 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005422 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005129 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004566 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004990 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006136 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004711 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005816 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002919 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002923 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003109 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003313 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006754 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002837 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002805 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003448 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002952 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005816 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006136 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004711 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003703 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003703 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003954 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003984 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003954 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004705 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003495 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004839 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003495 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004705 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004839 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012222 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008567 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005995 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007509 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003118 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008562 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005786 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007398 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002936 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004595 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003458 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002998 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006539 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003857 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003118 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002936 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004595 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003458 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002998 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006539 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003857 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007509 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008562 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005786 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008567 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012222 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005995 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007398 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002852 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003771 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003374 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003625 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002852 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003771 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003374 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003625 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003978 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003359 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003978 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003255 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006534 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005089 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007182 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005297 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009354 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009716 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003443 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005679 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004480 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010281 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006820 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010281 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006997 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005089 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006820 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003443 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005679 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006997 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007182 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005297 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003255 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009354 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009716 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006534 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004480 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003026 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004047 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002993 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004698 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003232 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004828 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004981 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005192 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003220 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003026 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006905 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004047 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003310 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005192 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006905 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003220 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004698 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004828 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004981 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002993 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003310 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.002792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3204 %
Double Excitation Contribution (+/-): 0.1375 % / 0.5422 %
||T1||/||T2|| : 12.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.696429 |
| 7 6 | 1 1 | 8 | | -0.696429 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016488
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.341599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341580 36.506262
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.907054917848654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5127 %
Double Excitation Contribution (+/-): 0.1177 % / 0.3696 %
||T1||/||T2|| : 14.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.690293 |
| 7 6 | 1 1 | 8 | | 0.690293 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005422 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002919 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002923 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003109 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003313 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006754 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002837 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004990 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005129 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004566 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002805 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002952 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003448 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005422 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005129 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004566 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004990 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006136 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004711 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005816 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002919 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002923 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003109 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003313 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006754 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002837 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002805 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003448 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002952 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005816 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006136 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004711 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003703 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003703 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003954 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003984 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003954 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004705 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003495 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004839 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003495 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004705 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004839 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012222 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008567 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005995 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007509 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003118 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008562 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005786 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007398 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002936 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004595 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003458 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002998 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006539 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003857 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003118 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002936 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004595 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003458 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002998 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006539 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003857 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007509 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008562 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005786 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008567 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012222 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005995 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007398 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002852 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003771 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003374 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003625 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002852 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003771 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003374 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003625 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003978 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003359 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003978 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003255 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006534 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005089 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007182 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005297 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009354 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009716 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003443 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005679 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004480 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010281 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006820 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010281 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006997 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005089 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006820 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003443 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005679 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006997 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007182 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005297 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003255 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009354 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009716 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006534 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004480 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003026 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004047 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002993 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004698 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003232 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004828 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004981 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005192 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003220 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003026 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006905 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004047 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003310 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005192 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006905 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003220 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004698 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004828 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004981 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002993 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003310 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.002792
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.356704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1422065404 31.0810210176
2 1.2402213654 33.7481400806
3 1.3619847069 37.0614891472
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.106428865798875
@@ 5 2 -197.008414040737989
@@ 5 3 -196.886650699298713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1555 %
Double Excitation Contribution : 1.8445 %
||T1||/||T2|| : 7.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.698993 |
| 3 7 | 1 1 | 24 | | -0.698993 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041824 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9043 %
Double Excitation Contribution : 2.0957 %
||T1||/||T2|| : 6.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.690007 |
| 3 7 | 1 1 | 24 | | 0.690007 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042624 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029236 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029236 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0683 %
Double Excitation Contribution : 2.9317 %
||T1||/||T2|| : 5.7542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.976361 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.054057 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.068592 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.038855 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.038855 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.042117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034244
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.361985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.142208 31.081073
2 1.240223 33.748182
3 1.361993 37.061728
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.886641907216131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1555 %
Double Excitation Contribution : 1.8445 %
||T1||/||T2|| : 7.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.698993 |
| 3 7 | 1 1 | 24 | | -0.698993 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041824 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9043 %
Double Excitation Contribution : 2.0957 %
||T1||/||T2|| : 6.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.690007 |
| 3 7 | 1 1 | 24 | | 0.690007 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042624 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029236 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029236 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0683 %
Double Excitation Contribution : 2.9317 %
||T1||/||T2|| : 5.7542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.976361 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.054057 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.068592 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.038855 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.038855 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.042117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034244
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.240223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.142182 31.080358
2 1.240208 33.747776
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.008427433521405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1580 %
Double Excitation Contribution : 1.8420 %
||T1||/||T2|| : 7.3000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699004 |
| 3 7 | 1 1 | 24 | | -0.699004 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041791 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution : 2.0927 %
||T1||/||T2|| : 6.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.690015 |
| 3 7 | 1 1 | 24 | | 0.690015 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042587 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029204 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029204 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.142162 31.079817
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.106473123630337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1605 %
Double Excitation Contribution : 1.8395 %
||T1||/||T2|| : 7.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699014 |
| 3 7 | 1 1 | 24 | | -0.699014 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041758 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027126
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.298823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0525887026 28.6423956002
2 1.1039795750 30.0408123743
3 1.3037676193 35.4773216103
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.196046703635659
@@ 5 2 -197.144655831223076
@@ 5 3 -196.944867786847482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5446 %
Double Excitation Contribution (+/-): 0.1325 % / 0.3229 %
||T1||/||T2|| : 14.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693453 |
| 3 7 | 1 1 | 24 | | 0.693453 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015904 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4573 %
Double Excitation Contribution (+/-): 0.1380 % / 0.4047 %
||T1||/||T2|| : 13.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701576 |
| 3 7 | 1 1 | 24 | | 0.701576 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016827 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1725 %
Double Excitation Contribution (+/-): 0.2461 % / 0.5815 %
||T1||/||T2|| : 10.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018737 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.020546 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018643 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.019482 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018643 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.019482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018194
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.303768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.052591 28.642472
2 1.103982 30.040883
3 1.303777 35.477569
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.944858681882295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5446 %
Double Excitation Contribution (+/-): 0.1325 % / 0.3229 %
||T1||/||T2|| : 14.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693453 |
| 3 7 | 1 1 | 24 | | 0.693453 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015904 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4573 %
Double Excitation Contribution (+/-): 0.1380 % / 0.4047 %
||T1||/||T2|| : 13.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701576 |
| 3 7 | 1 1 | 24 | | 0.701576 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016827 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1725 %
Double Excitation Contribution (+/-): 0.2461 % / 0.5815 %
||T1||/||T2|| : 10.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018737 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.020546 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018643 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.019482 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018643 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.019482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018194
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.052529 28.640781
2 1.103936 30.039617
Converged root to diff. 0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.144699747814570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5456 %
Double Excitation Contribution (+/-): 0.1322 % / 0.3222 %
||T1||/||T2|| : 14.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693463 |
| 3 7 | 1 1 | 24 | | 0.693463 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015878 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4585 %
Double Excitation Contribution (+/-): 0.1376 % / 0.4038 %
||T1||/||T2|| : 13.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701586 |
| 3 7 | 1 1 | 24 | | 0.701586 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016798 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014717
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.052529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.052503 28.640061
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.196132513959270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5456 %
Double Excitation Contribution (+/-): 0.1322 % / 0.3222 %
||T1||/||T2|| : 14.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693463 |
| 3 7 | 1 1 | 24 | | 0.693463 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015878 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013481
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.469339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1089594293 30.1763211033
2 1.3716830338 37.3253940462
3 1.4741727284 40.1142805055
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.139675976911349
@@ 6 2 -196.876952372415388
@@ 6 3 -196.774462677742378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3145 %
Double Excitation Contribution : 2.6855 %
||T1||/||T2|| : 6.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.976734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034325 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041514 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036929 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033330 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055488 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039205 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5081 %
Double Excitation Contribution : 2.4919 %
||T1||/||T2|| : 6.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.957211 |
| 5 2 | 1 1 | 5 | | 0.222780 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034225 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035944 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037282 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5899 %
Double Excitation Contribution : 5.4101 %
||T1||/||T2|| : 4.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.201769 |
| 5 2 | 1 1 | 5 | | 0.933194 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.062316 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.109134 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.069150 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.059145 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.061046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046519
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.474173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108963 30.176429
2 1.371686 37.325467
3 1.474180 40.114472
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.774455648146045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3144 %
Double Excitation Contribution : 2.6856 %
||T1||/||T2|| : 6.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.976734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034325 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041514 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036929 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033330 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055488 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039205 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5081 %
Double Excitation Contribution : 2.4919 %
||T1||/||T2|| : 6.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.957212 |
| 5 2 | 1 1 | 5 | | 0.222773 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034225 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035944 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037282 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5899 %
Double Excitation Contribution : 5.4101 %
||T1||/||T2|| : 4.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.201768 |
| 5 2 | 1 1 | 5 | | 0.933194 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.062317 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.109134 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.069150 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.059145 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.061046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046519
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.371686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108892 30.174476
2 1.371646 37.324398
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.876988990335690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3199 %
Double Excitation Contribution : 2.6801 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.976762 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034223 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041470 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036837 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033281 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055432 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039151 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5124 %
Double Excitation Contribution : 2.4876 %
||T1||/||T2|| : 6.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.957231 |
| 5 2 | 1 1 | 5 | | 0.222802 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034107 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035918 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037247 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031544
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108727 30.169998
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108727 30.169995
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.139908460361710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3335 %
Double Excitation Contribution : 2.6665 %
||T1||/||T2|| : 6.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.976836 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.033944 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041366 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036576 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033165 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055307 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039029 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032659
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.439283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1013048762 29.9680301199
2 1.3112598065 35.6811943947
3 1.4439148141 39.2909207728
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.147330529939211
@@ 6 2 -196.937375599651688
@@ 6 3 -196.804720592089666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
||T1||/||T2|| : 12.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.986910 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017423 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024025 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020141 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2388 %
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
||T1||/||T2|| : 11.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.924887 |
| 5 2 | 1 1 | 5 | | 0.342902 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020465 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4483 %
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
||T1||/||T2|| : 7.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.335364 |
| 5 2 | 1 1 | 5 | | 0.900773 |
| 5 2 | 2 1 | 6 | | -0.202429 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027584 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034036 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.047059 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034443 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.025531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024914
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.443915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101310 29.968176
2 1.311264 35.681308
3 1.443925 39.291208
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.804710027756727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
||T1||/||T2|| : 12.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.986910 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017423 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024025 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020141 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2388 %
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
||T1||/||T2|| : 11.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.924890 |
| 5 2 | 1 1 | 5 | | 0.342894 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020464 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4483 %
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
||T1||/||T2|| : 7.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | -0.335356 |
| 5 2 | 1 1 | 5 | | 0.900776 |
| 5 2 | 2 1 | 6 | | -0.202429 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027584 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034036 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.047059 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034443 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.025531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024914
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.311264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101212 29.965506
2 1.311205 35.679711
Converged root to diff. 0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.937430110944433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3206 %
Double Excitation Contribution (+/-): 0.1437 % / 0.5356 %
||T1||/||T2|| : 12.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.986918 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017367 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.023991 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020112 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2410 %
Double Excitation Contribution (+/-): 0.1961 % / 0.5629 %
||T1||/||T2|| : 11.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.924879 |
| 5 2 | 1 1 | 5 | | 0.342964 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020394 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017424
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101067 29.961550
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101067 29.961546
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.147568821400398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3233 %
Double Excitation Contribution (+/-): 0.1433 % / 0.5334 %
||T1||/||T2|| : 12.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.986931 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017232 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.023925 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020057 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016452
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.469339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1089594293 30.1763211033
2 1.3716830338 37.3253940462
3 1.4741727284 40.1142805055
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.139675976911377
@@ 7 2 -196.876952372415388
@@ 7 3 -196.774462677742378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3145 %
Double Excitation Contribution : 2.6855 %
||T1||/||T2|| : 6.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.976734 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034325 |
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033330 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036929 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041514 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035131 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039205 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5081 %
Double Excitation Contribution : 2.4919 %
||T1||/||T2|| : 6.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.957211 |
| 5 3 | 1 1 | 6 | | 0.222780 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034225 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035944 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037282 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5899 %
Double Excitation Contribution : 5.4101 %
||T1||/||T2|| : 4.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.201769 |
| 5 3 | 1 1 | 6 | | 0.933194 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.062316 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.109134 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.069150 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.061046 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.059145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046519
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.474173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108963 30.176429
2 1.371686 37.325467
3 1.474180 40.114472
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.774455648146045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3144 %
Double Excitation Contribution : 2.6856 %
||T1||/||T2|| : 6.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.976734 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034325 |
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033330 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036929 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041514 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035131 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039205 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5081 %
Double Excitation Contribution : 2.4919 %
||T1||/||T2|| : 6.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.957212 |
| 5 3 | 1 1 | 6 | | 0.222773 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034225 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035944 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037282 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5899 %
Double Excitation Contribution : 5.4101 %
||T1||/||T2|| : 4.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.201768 |
| 5 3 | 1 1 | 6 | | 0.933194 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.062317 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.109134 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.069150 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.061046 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.059145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046519
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.371686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108892 30.174476
2 1.371646 37.324398
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.876988990335718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3199 %
Double Excitation Contribution : 2.6801 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.976762 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034223 |
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033281 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036837 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041470 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035098 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039151 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5124 %
Double Excitation Contribution : 2.4876 %
||T1||/||T2|| : 6.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.957231 |
| 5 3 | 1 1 | 6 | | 0.222802 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034107 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035918 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037247 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031544
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108727 30.169998
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108727 30.169995
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.139908460361710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3335 %
Double Excitation Contribution : 2.6665 %
||T1||/||T2|| : 6.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.976836 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.033944 |
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033165 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036576 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041366 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035022 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039029 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032659
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.439283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1013048762 29.9680301199
2 1.3112598065 35.6811943947
3 1.4439148141 39.2909207728
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.147330529939211
@@ 7 2 -196.937375599651688
@@ 7 3 -196.804720592089666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
||T1||/||T2|| : 12.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.986910 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017423 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018604 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020141 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2388 %
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
||T1||/||T2|| : 11.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.924887 |
| 5 3 | 1 1 | 6 | | 0.342902 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020465 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4483 %
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
||T1||/||T2|| : 7.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.335364 |
| 5 3 | 1 1 | 6 | | 0.900773 |
| 5 3 | 2 1 | 7 | | -0.202429 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027584 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034036 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.047059 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034443 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.025531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024914
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.443915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101310 29.968176
2 1.311264 35.681308
3 1.443925 39.291208
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.804710027756727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
||T1||/||T2|| : 12.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.986910 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017423 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018604 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020141 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2388 %
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
||T1||/||T2|| : 11.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.924890 |
| 5 3 | 1 1 | 6 | | 0.342894 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020464 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4483 %
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
||T1||/||T2|| : 7.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | -0.335356 |
| 5 3 | 1 1 | 6 | | 0.900776 |
| 5 3 | 2 1 | 7 | | -0.202429 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027584 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034036 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.047059 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034443 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.025531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024914
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.311264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101212 29.965506
2 1.311205 35.679711
Converged root to diff. 0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.937430110944433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3206 %
Double Excitation Contribution (+/-): 0.1437 % / 0.5356 %
||T1||/||T2|| : 12.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.986918 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017367 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018587 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020112 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.023991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2410 %
Double Excitation Contribution (+/-): 0.1961 % / 0.5629 %
||T1||/||T2|| : 11.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.924879 |
| 5 3 | 1 1 | 6 | | 0.342964 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020394 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017424
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101067 29.961550
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101067 29.961546
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.147568821400398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3233 %
Double Excitation Contribution (+/-): 0.1433 % / 0.5334 %
||T1||/||T2|| : 12.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.986931 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017232 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018556 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020057 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.023925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016452
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 2.062039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1400230875 31.0216062422
2 1.1424162289 31.0867269333
3 1.9221938167 52.3055544713
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.108612318686511
@@ 8 2 -197.106219177249443
@@ 8 3 -196.326441589519817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2186 %
Double Excitation Contribution : 1.7814 %
||T1||/||T2|| : 7.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.698790 |
| 3 6 | 1 1 | 8 | | 0.698790 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011652 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011652 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007311 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007311 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008076 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013073 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013073 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009249 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009249 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008076 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007938 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021574 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021574 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015385 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015385 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007938 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016950 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013063 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006374 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007830 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013063 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016950 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007830 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006374 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013777 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013777 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006712 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006712 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006927 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020678 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.018152 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010663 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006927 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018152 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020678 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007859 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007859 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011426 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011426 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014910 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011989 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014910 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011989 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010663 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008916 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008916 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005468 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011252 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009908 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006224 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009908 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011443 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011699 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011443 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007783 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009649 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006978 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007199 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006889 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007199 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006889 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007717 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007869 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008760 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007869 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008651 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007655 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006806 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007410 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007119 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008651 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005941 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006849 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005941 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006849 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005468 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011252 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006224 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009908 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009908 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011699 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011443 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011443 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007783 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007199 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006889 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009649 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006978 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007199 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006889 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007717 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008760 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007869 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007869 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005941 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007655 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007410 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005941 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006806 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007119 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006849 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008651 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008651 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006849 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025576 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015816 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018375 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006927 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018341 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009592 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007113 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006170 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013715 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007859 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006927 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007113 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006170 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013715 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007859 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018375 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018341 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015816 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025576 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.005339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution : 1.8646 %
||T1||/||T2|| : 7.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.698910 |
| 3 6 | 1 1 | 8 | | 0.698910 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011632 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011632 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007536 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007536 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008115 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012993 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012993 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009554 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009554 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008115 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007972 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021759 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021759 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015737 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015737 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007972 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017428 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013324 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006178 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007976 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013324 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017428 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007976 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006178 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014260 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014260 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006802 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006802 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025247 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019671 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011617 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019671 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025247 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014997 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011875 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014997 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011875 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011617 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009118 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009118 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005572 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005675 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011052 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009836 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005881 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009722 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008639 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011376 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011292 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007599 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.010000 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006857 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007170 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006782 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005528 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006539 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007672 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007776 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007644 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008574 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013161 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010699 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012182 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012386 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005705 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006727 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005572 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005675 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011052 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005881 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009722 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009836 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011376 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011292 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008639 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007599 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005528 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.010000 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006857 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007170 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006782 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006539 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007776 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007644 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007672 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005705 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013161 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012182 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010699 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012386 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006727 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008574 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.026081 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020915 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017290 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006873 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018323 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009331 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007321 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006181 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013873 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007773 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006873 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007321 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006181 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013873 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007773 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017290 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018323 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020915 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026081 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.005462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1666 %
Double Excitation Contribution : 99.8334 %
||T1||/||T2|| : 0.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.023640 |
| 3 6 | 1 1 | 8 | | 0.023641 |
| 6 3 | 1 1 | 5 | | 0.016513 |
| 7 2 | 1 1 | 3 | | -0.016509 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.696068 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.696068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.008162
Printed all double excitations greater than 0.199833
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.922194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.139972 31.020217
2 1.142366 31.085365
3 1.928364 52.473447
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.928364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.139975 31.020301
2 1.142369 31.085445
3 1.928102 52.466319
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.928102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.139975 31.020297
2 1.142369 31.085442
3 1.928113 52.466621
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.320522496568088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2223 %
Double Excitation Contribution : 1.7777 %
||T1||/||T2|| : 7.4333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.698807 |
| 3 6 | 1 1 | 8 | | 0.698807 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011641 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011641 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007298 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007298 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008076 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013068 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013068 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009245 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009245 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008076 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007921 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021555 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021555 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015365 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015365 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007921 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016936 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013050 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006353 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007809 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013050 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016936 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007809 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006353 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013762 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013762 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006696 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006696 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006924 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020644 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.018124 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010658 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006924 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018124 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020644 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007856 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007856 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011385 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011385 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014904 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011983 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014904 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011983 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010658 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008912 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008912 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005464 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011249 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009905 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006215 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009905 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011440 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011675 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011440 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007780 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009638 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006975 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007196 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006886 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007196 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006886 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007701 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007867 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008739 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007867 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008648 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007600 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006792 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007378 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007108 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008648 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005935 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006847 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005935 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006847 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005464 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011249 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006215 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009905 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009905 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011675 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011440 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011440 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007780 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007196 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006886 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009638 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006975 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007196 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006886 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007701 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008739 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007867 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007867 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005935 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007600 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007378 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005935 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006792 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007108 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006847 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008648 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008648 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006847 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025540 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015795 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018345 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006924 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018315 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009581 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007101 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006171 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013697 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007856 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006924 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007101 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006171 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013697 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007856 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018345 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018315 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015795 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025540 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.005333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution : 1.8602 %
||T1||/||T2|| : 7.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.698928 |
| 3 6 | 1 1 | 8 | | 0.698928 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011620 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011620 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007521 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007521 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008116 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012989 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012989 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009550 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009550 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008116 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007955 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021740 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021740 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015717 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015717 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007955 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017414 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013311 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006155 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007954 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013311 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017414 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007954 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006155 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014246 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014246 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006786 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006786 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025210 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019639 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011612 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019639 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025210 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014992 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011870 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014992 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011870 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011612 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009114 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009114 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005568 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005674 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011048 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009833 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005872 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009719 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008638 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011349 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011289 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007596 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009987 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006853 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007168 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006779 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005525 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006514 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007670 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007756 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007641 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008571 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013087 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010684 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012121 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012364 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005700 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006725 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005568 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005674 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011048 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005872 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009719 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009833 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011349 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011289 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008638 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007596 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005525 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009987 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006853 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007168 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006779 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006514 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007756 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007641 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007670 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005700 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013087 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012121 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010684 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012364 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006725 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008571 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.026042 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020891 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017264 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006871 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018299 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009320 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007309 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006182 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013854 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007770 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006871 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007309 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006182 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013854 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007770 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017264 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018299 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020891 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026042 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.005456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1711 %
Double Excitation Contribution : 99.8289 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.023564 |
| 3 6 | 1 1 | 8 | | 0.023564 |
| 6 3 | 1 1 | 5 | | 0.017291 |
| 7 2 | 1 1 | 3 | | -0.017291 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.695733 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.695733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.008273
Printed all double excitations greater than 0.199829
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.139760 31.014439
2 1.142159 31.079724
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.139760 31.014437
2 1.142159 31.079722
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.106476612908551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2400 %
Double Excitation Contribution : 1.7600 %
||T1||/||T2|| : 7.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.698884 |
| 3 6 | 1 1 | 8 | | 0.698884 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011590 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011590 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007239 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007239 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008072 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013041 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013041 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009224 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009224 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008072 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007841 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021468 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021468 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015278 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015278 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007841 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016870 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012989 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006253 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007713 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012989 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016870 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007713 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006253 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013697 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013697 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006626 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006626 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006912 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020487 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017991 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010631 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006912 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017991 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020487 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007843 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007843 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011182 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011182 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014870 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011950 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014870 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011950 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010631 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008889 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008889 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005444 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011231 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009892 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006180 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009892 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011426 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011564 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011426 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007765 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009583 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006965 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007183 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006874 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007183 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006874 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007620 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007859 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008645 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007859 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007364 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006721 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007191 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007048 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008639 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005907 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006838 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005907 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006838 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005444 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011231 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006180 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009892 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009892 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011564 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011426 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011426 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007765 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007183 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006874 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009583 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006965 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007183 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006874 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007620 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008645 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007859 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007859 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005907 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007364 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007191 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005907 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006721 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007048 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006838 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008639 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008639 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006838 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025370 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015708 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018203 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006912 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018204 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009534 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007051 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006175 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013618 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007843 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006912 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007051 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006175 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013618 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007843 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018203 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018204 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025370 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.005307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1605 %
Double Excitation Contribution : 1.8395 %
||T1||/||T2|| : 7.3051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699014 |
| 3 6 | 1 1 | 8 | | 0.699014 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011569 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011569 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007458 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007458 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008111 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012963 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012963 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009527 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009527 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008111 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007876 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021652 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021652 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015629 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015629 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007876 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017350 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013252 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006050 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007855 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013252 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017350 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007855 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006050 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014181 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014181 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006714 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006714 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025041 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019495 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011581 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019495 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025041 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014957 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011838 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014957 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011838 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011581 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009092 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009092 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005548 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005673 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011029 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009818 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005834 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009703 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008631 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011236 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011273 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007580 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009925 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006837 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007154 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006766 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005515 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006397 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007658 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007672 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007627 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008555 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.012695 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010596 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.011796 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012256 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005678 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006716 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005548 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005673 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011029 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005834 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009703 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009818 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011236 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011273 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008631 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007580 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005515 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009925 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006837 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007154 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006766 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006397 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007672 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007627 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007658 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005678 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.012695 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.011796 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010596 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012256 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006716 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008555 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025871 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020788 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017147 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006858 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018196 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009278 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007259 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006186 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013774 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007756 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006858 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007259 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006186 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013774 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007756 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017147 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018196 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020788 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.025871 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.005425
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.139760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.139759 31.014414
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.108876631226877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2400 %
Double Excitation Contribution : 1.7600 %
||T1||/||T2|| : 7.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.698884 |
| 3 6 | 1 1 | 8 | | 0.698884 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011590 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011590 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007239 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007239 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008072 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013041 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013041 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009224 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009224 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008072 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007841 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021468 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021468 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015278 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015278 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007841 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016870 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012989 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006253 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007713 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012989 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016870 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007713 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006253 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013697 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013697 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006626 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006626 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006912 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020487 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017991 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010631 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006912 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017991 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020487 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007843 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007843 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011182 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011182 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014870 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011950 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014870 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011950 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010631 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008889 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008889 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005444 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011231 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009892 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006180 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009892 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011426 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011564 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011426 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007765 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009583 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006965 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007183 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006874 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007183 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006874 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007620 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007859 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008645 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007859 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007364 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006721 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007191 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007048 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008639 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005907 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006838 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005907 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006838 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005444 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011231 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006180 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009892 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009892 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011564 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011426 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011426 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007765 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007183 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006874 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009583 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006965 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007183 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006874 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007620 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008645 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007859 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007859 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005907 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007364 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007191 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005907 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006721 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007048 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006838 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008639 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008639 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006838 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025370 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015708 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018203 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006912 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018204 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009534 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007051 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006175 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013618 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007843 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006912 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007051 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006175 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013618 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007843 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018203 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018204 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025370 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.005307
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 2.037011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1042054992 30.0469600842
2 1.1411435097 31.0520944815
3 1.9116396199 52.0183601670
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.144429907034464
@@ 8 2 -197.107491896472339
@@ 8 3 -196.336995786326156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4513 %
Double Excitation Contribution (+/-): 0.1397 % / 0.4090 %
||T1||/||T2|| : 13.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701538 |
| 3 6 | 1 1 | 8 | | 0.701538 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005751 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005751 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003421 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003421 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004030 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006420 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006420 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003568 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004422 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003568 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004422 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004030 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003892 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010759 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010759 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006996 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007128 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006996 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007128 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003892 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008338 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006225 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003987 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004317 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006225 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008338 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003987 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006942 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006942 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003747 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003747 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009311 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006058 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004376 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005139 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006058 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009311 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006721 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004957 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004957 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010562 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006721 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007278 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005469 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005895 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005454 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007278 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005469 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005895 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005139 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004008 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004008 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003046 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003686 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004016 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010395 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005498 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004974 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005854 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004733 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003092 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005689 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007392 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005324 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004352 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004222 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003816 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003204 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003495 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003619 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003496 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003792 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003758 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004299 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004010 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003082 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003604 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003400 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003500 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003582 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005294 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004346 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003435 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003046 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003686 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004016 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010395 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005498 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005854 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004733 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004974 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007392 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005324 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004352 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004222 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003092 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005689 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003816 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003619 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003496 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003204 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003495 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003792 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004299 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004010 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003758 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003082 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003605 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003501 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003400 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003582 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004346 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003435 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004317 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013321 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008170 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005454 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010562 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008990 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003469 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005940 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004376 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004820 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003736 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003194 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007171 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003918 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003469 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003736 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003194 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007171 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003918 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008990 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005940 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008170 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013321 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3648 %
Double Excitation Contribution (+/-): 0.1697 % / 0.4654 %
||T1||/||T2|| : 12.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702828 |
| 3 6 | 1 1 | 8 | | -0.702829 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005838 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005838 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003660 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003660 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004103 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006495 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006495 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003782 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004716 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003782 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004716 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004103 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004030 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010981 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010981 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007366 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007585 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007366 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007584 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004029 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008673 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006429 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003775 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004179 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004525 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006429 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008673 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004179 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007253 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007253 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004048 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004048 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003498 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011756 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006849 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005233 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005757 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003498 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006848 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011756 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003945 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007155 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003945 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011346 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007155 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007414 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005861 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005917 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005591 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007414 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005861 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005917 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005757 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004254 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004254 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003859 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003998 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010571 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005664 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004950 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005949 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004950 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004396 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007978 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005577 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004690 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004396 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003862 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | 0.003189 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003567 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003599 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003900 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004184 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003900 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007494 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.007001 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006632 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005369 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008137 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006644 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007535 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006515 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003859 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003998 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010571 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005664 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005949 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004950 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004950 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007977 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005577 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004690 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004396 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004396 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003861 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003189 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003567 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003598 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004184 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003900 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003900 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.007001 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006644 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005369 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006515 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004525 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003775 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013738 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010756 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005591 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011346 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008442 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003498 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005849 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005233 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004749 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003775 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003211 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007255 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003945 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003498 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003775 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003211 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007255 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003945 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008442 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005849 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010756 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013738 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1133 %
Double Excitation Contribution (+/-): 0.0904 % / 99.7962 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.013420 |
| 3 6 | 1 1 | 8 | | 0.013435 |
| 6 3 | 1 1 | 5 | | -0.019643 |
| 7 2 | 1 1 | 3 | | -0.019654 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.691241 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.691400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.006733
Printed all double excitations greater than 0.199887
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.911640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104161 30.045756
2 1.141099 31.050871
3 1.916254 52.143933
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.916254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104164 30.045844
2 1.141102 31.050968
3 1.916090 52.139458
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.916090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104164 30.045841
2 1.141102 31.050965
3 1.916096 52.139618
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.332539656093928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4524 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4082 %
||T1||/||T2|| : 13.4769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701545 |
| 3 6 | 1 1 | 8 | | 0.701545 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005745 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005745 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003415 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003415 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004029 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006416 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006416 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003566 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004419 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003566 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004419 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004029 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003885 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010750 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010750 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006986 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007119 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006986 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007119 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003885 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008330 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006218 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003812 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003979 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004307 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006218 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008330 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003979 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006935 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006935 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003740 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003740 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009300 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006048 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004371 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005134 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006048 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009300 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006706 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004944 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004944 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010540 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006706 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007273 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005465 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005891 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005451 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007273 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005465 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005891 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005134 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004004 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004004 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003043 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003679 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004013 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010385 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005496 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004972 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005847 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004731 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003092 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005688 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007380 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005317 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004347 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004221 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003814 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003199 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003494 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003618 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003495 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003787 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003757 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004292 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004008 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003081 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003585 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003397 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003487 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003578 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005292 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004344 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003434 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003043 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003679 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004013 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010385 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005496 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005848 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004731 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004972 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007380 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005317 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004347 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004221 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003092 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005688 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003814 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003618 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003495 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003199 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003494 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003787 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004292 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004008 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003757 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003081 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003584 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003486 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003397 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003577 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004344 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003434 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004307 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003812 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013309 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008161 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005451 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010540 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008981 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003467 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005930 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004371 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004815 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003733 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003194 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007164 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003917 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003467 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003733 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003194 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007164 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003917 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008981 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005930 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008161 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013309 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.002960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.1693 % / 0.4645 %
||T1||/||T2|| : 12.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702836 |
| 3 6 | 1 1 | 8 | | -0.702838 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005831 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005831 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003652 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003652 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004102 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006491 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006491 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003779 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004712 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003779 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004712 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004102 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004024 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010971 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010971 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007354 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007574 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007354 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007574 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004024 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008665 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006422 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003769 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004170 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004512 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006422 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008665 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004170 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007246 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007246 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004041 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004041 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003497 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011742 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006836 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005228 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005752 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003497 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006836 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011742 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003943 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007136 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003943 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011322 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007136 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007409 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005857 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005913 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005588 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007409 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005857 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005913 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005752 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004250 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004250 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003853 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003996 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010558 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005662 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004948 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005941 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004948 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004395 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007966 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005569 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004687 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004395 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003859 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003565 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003589 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003899 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004176 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003899 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007475 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006979 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006625 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005366 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008115 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006628 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007527 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006509 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003853 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003996 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010559 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005662 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005941 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004948 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004948 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007965 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005569 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004687 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004395 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004395 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003859 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003565 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003589 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004175 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003899 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003899 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006979 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006627 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005365 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006509 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004512 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003769 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013723 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010745 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005588 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011322 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008433 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003497 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005839 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005228 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004743 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003771 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003211 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007247 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003943 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003497 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003771 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003211 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007247 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003943 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008434 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005839 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010745 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013723 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1194 %
Double Excitation Contribution (+/-): 0.0910 % / 99.7896 %
||T1||/||T2|| : 0.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.013335 |
| 3 6 | 1 1 | 8 | | 0.013352 |
| 6 3 | 1 1 | 5 | | -0.020454 |
| 7 2 | 1 1 | 3 | | -0.020468 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.690842 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.691145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.006911
Printed all double excitations greater than 0.199881
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.141102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103941 30.039775
2 1.140881 31.044961
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.140881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103941 30.039772
2 1.140881 31.044958
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.107754160650842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4040 %
||T1||/||T2|| : 13.5504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701584 |
| 3 6 | 1 1 | 8 | | 0.701584 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005722 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005722 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003386 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003386 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004028 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006406 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006406 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003563 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004411 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003563 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004411 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004028 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003846 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010708 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010708 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006941 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007078 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006941 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007078 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003846 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008295 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006187 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003785 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003935 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004260 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006187 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008295 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003935 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006904 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006904 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003708 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003708 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009229 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005987 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004359 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005123 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005987 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009229 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006604 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004862 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004862 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010394 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006604 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007261 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005454 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005879 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005445 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007261 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005454 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005879 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005123 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003998 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003998 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003027 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003636 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004009 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010333 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005488 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004966 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005815 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004724 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003091 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005682 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007297 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005272 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004320 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004216 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003807 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003159 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003485 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003611 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003489 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003750 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003750 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004247 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004000 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003077 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003509 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003367 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003419 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003550 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005284 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004336 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003428 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003027 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003636 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004009 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010333 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005488 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005815 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004724 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004966 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007297 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005272 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004320 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004216 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003091 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005682 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003807 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003611 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003489 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003159 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003485 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003749 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004247 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004000 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003750 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003077 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003509 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003418 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003367 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003550 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004336 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003428 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004260 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003785 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013218 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008109 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005445 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010394 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008917 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003461 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005876 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004359 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004790 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003196 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007123 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003910 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003461 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003196 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007123 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003910 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008917 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005876 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008109 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013218 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3749 %
Double Excitation Contribution (+/-): 0.1666 % / 0.4585 %
||T1||/||T2|| : 12.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702880 |
| 3 6 | 1 1 | 8 | | -0.702880 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005808 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005808 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003622 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003622 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004100 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006479 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006479 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003775 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004702 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003775 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004702 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004100 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003982 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010928 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010928 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007309 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007534 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007309 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007534 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.003982 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008631 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006390 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003744 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004126 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004464 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006390 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008631 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004126 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007214 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007214 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004009 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004009 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003490 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011657 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006764 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005212 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005737 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003490 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006764 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011657 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003937 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007010 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003937 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011159 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007010 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007394 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005842 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005900 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005580 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007394 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005843 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005900 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005737 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004242 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004242 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003809 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003991 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010506 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005654 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004941 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005907 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004941 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004391 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007871 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005526 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004662 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004391 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003851 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003560 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003512 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003896 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004124 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003896 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007237 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006739 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006559 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005323 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.007900 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006430 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007465 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006451 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003809 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003991 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010506 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005654 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005907 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004941 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004941 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007871 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005526 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004662 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004391 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004391 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003851 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003560 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003512 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004124 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003896 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003896 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006739 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006430 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005323 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006451 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004464 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003744 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013617 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010683 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005580 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011159 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008372 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003490 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005791 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005212 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004720 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003749 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003212 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007205 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003937 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003490 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003749 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003212 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007205 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003937 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008372 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005791 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010683 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013617 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003163
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103936 30.039633
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.144699186701814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.1376 % / 0.4038 %
||T1||/||T2|| : 13.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701586 |
| 3 6 | 1 1 | 8 | | 0.701586 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005720 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005720 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003384 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003384 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004027 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006404 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006404 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003562 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004409 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003562 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004409 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004027 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003845 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010706 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010706 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006939 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007077 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006939 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007077 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003845 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008295 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006186 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003785 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003934 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004259 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006186 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008295 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003934 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006903 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006903 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003707 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003707 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009226 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005985 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004357 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005120 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005985 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009226 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006597 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004858 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004858 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010389 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006597 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007258 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005451 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005876 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005443 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007258 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005451 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005876 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005120 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003995 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003995 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003026 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003636 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004007 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010331 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005486 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004965 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005814 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004723 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003090 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005681 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007293 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005272 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004319 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004216 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003806 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003158 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003484 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003611 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003489 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003748 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003750 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004246 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004000 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003077 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003497 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003363 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003411 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003548 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005284 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004336 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003428 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003026 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003636 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004007 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010331 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005486 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005814 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004723 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004965 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007293 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005272 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004319 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004216 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003090 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005681 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003806 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003611 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003489 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003158 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003484 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003748 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004246 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004000 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003750 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003077 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003497 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003411 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003363 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003548 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004336 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003428 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004259 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003785 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013212 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008110 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005443 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010389 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008914 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003461 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005879 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004356 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004791 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003196 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007124 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003910 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003461 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003196 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007124 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003910 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008914 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005879 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008110 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013212 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.8968957986
Total MP2 energy: -198.2361596662
Total CC2 energy: -198.2370553984
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3962719 | 37.99449 | 306446.266 | 98.74 |
| ^1Ag | 2 | 1.5153046 | 41.23354 | 332570.911 | 97.83 |
| ^1Ag | 3 | 1.6284427 | 44.31218 | 357401.856 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2731456 | 34.64405 | 279423.156 | 99.69 |
| ^3Ag | 2 | 1.3430519 | 36.54630 | 294765.810 | 99.58 |
| ^3Ag | 3 | 1.5261109 | 41.52759 | 334942.624 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7947773 | 21.62699 | 174433.451 | 97.96 |
| ^1B3u | 2 | 1.4208378 | 38.66296 | 311837.852 | 98.09 |
| ^1B3u | 3 | 1.7249160 | 46.93735 | 378575.295 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7448506 | 20.26842 | 163475.814 | 99.34 |
| ^3B3u | 2 | 1.3661079 | 37.17369 | 299826.023 | 99.36 |
| ^3B3u | 3 | 1.6906743 | 46.00559 | 371060.114 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7947773 | 21.62699 | 174433.451 | 97.96 |
| ^1B2u | 2 | 1.4208378 | 38.66296 | 311837.852 | 98.09 |
| ^1B2u | 3 | 1.7249160 | 46.93735 | 378575.295 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7448506 | 20.26842 | 163475.814 | 99.34 |
| ^3B2u | 2 | 1.3661079 | 37.17369 | 299826.023 | 99.36 |
| ^3B2u | 3 | 1.6906743 | 46.00559 | 371060.114 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3842088 | 37.66624 | 303798.705 | 98.67 |
| ^1B1g | 2 | 1.3962718 | 37.99449 | 306446.233 | 98.57 |
| ^1B1g | 3 | 1.8178616 | 49.46653 | 398974.503 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3430521 | 36.54631 | 294765.862 | 99.58 |
| ^3B1g | 2 | 1.3851683 | 37.69235 | 304009.296 | 99.51 |
| ^3B1g | 3 | 1.7920478 | 48.76410 | 393309.031 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1431979 | 31.10800 | 250902.936 | 98.61 |
| ^1B1u | 2 | 1.2406668 | 33.76026 | 272294.886 | 98.36 |
| ^1B1u | 3 | 1.3552835 | 36.87914 | 297450.347 | 97.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0538325 | 28.67624 | 231289.487 | 99.61 |
| ^3B1u | 2 | 1.1048811 | 30.06534 | 242493.375 | 99.54 |
| ^3B1u | 3 | 1.2988050 | 35.34228 | 285054.756 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1120947 | 30.26164 | 244076.582 | 98.28 |
| ^1B2g | 2 | 1.3737405 | 37.38138 | 301501.186 | 98.28 |
| ^1B2g | 3 | 1.4709429 | 40.02639 | 322834.655 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1028547 | 30.01020 | 242048.627 | 99.48 |
| ^3B2g | 2 | 1.3131181 | 35.73176 | 288196.106 | 99.46 |
| ^3B2g | 3 | 1.4400796 | 39.18656 | 316060.942 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1120947 | 30.26164 | 244076.582 | 98.28 |
| ^1B3g | 2 | 1.3737405 | 37.38138 | 301501.186 | 98.28 |
| ^1B3g | 3 | 1.4709429 | 40.02639 | 322834.655 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1028547 | 30.01020 | 242048.627 | 99.48 |
| ^3B3g | 2 | 1.3131181 | 35.73176 | 288196.106 | 99.46 |
| ^3B3g | 3 | 1.4400796 | 39.18656 | 316060.942 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1410630 | 31.04990 | 250434.382 | 98.64 |
| ^1Au | 2 | 1.1431983 | 31.10801 | 250903.028 | 98.61 |
| ^1Au | 3 | 2.0691556 | 56.30459 | 454127.167 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1048810 | 30.06534 | 242493.356 | 99.54 |
| ^3Au | 2 | 1.1426269 | 31.09246 | 250777.624 | 99.49 |
| ^3Au | 3 | 2.0433767 | 55.60311 | 448469.341 | 99.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.8407834586
2 ^1Ag -196.7217508191
3 ^1Ag -196.6086127065
1 ^3Ag -196.9639098126
2 ^3Ag -196.8940035357
3 ^3Ag -196.7109444998
1 ^1B3u -197.4422781108
2 ^1B3u -196.8162175870
3 ^1B3u -196.5121394184
1 ^3B3u -197.4922047766
2 ^3B3u -196.8709475089
3 ^3B3u -196.5463811029
1 ^1B2u -197.4422781108
2 ^1B2u -196.8162175870
3 ^1B2u -196.5121394184
1 ^3B2u -197.4922047766
2 ^3B2u -196.8709475089
3 ^3B2u -196.5463811029
1 ^1B1g -196.8528466373
2 ^1B1g -196.8407836105
3 ^1B1g -196.4191937881
1 ^3B1g -196.8940032975
2 ^3B1g -196.8518871152
3 ^3B1g -196.4450075808
1 ^1B1u -197.0938574935
2 ^1B1u -196.9963886009
3 ^1B1u -196.8817718839
1 ^3B1u -197.1832229437
2 ^3B1u -197.1321742763
3 ^3B1u -196.9382503518
1 ^1B2g -197.1249606540
2 ^1B2g -196.8633149045
3 ^1B2g -196.7661124644
1 ^3B2g -197.1342006971
2 ^3B2g -196.9239373104
3 ^3B2g -196.7969757736
1 ^1B3g -197.1249606540
2 ^1B3g -196.8633149045
3 ^1B3g -196.7661124644
1 ^3B3g -197.1342006971
2 ^3B3g -196.9239373104
3 ^3B3g -196.7969757736
1 ^1Au -197.0959923852
2 ^1Au -197.0938570783
3 ^1Au -196.1678997603
1 ^3Au -197.1321743634
2 ^3Au -197.0944284579
3 ^3Au -196.1936787103
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2370553984
Total CCSD energy: -198.2451286906
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3931882 | 37.91058 | 305769.469 | 98.36 |
| ^1Ag | 2 | 1.5071218 | 41.01087 | 330775.002 | 96.28 |
| ^1Ag | 3 | 1.6196906 | 44.07402 | 355481.004 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2703275 | 34.56737 | 278804.664 | 99.67 |
| ^3Ag | 2 | 1.3407199 | 36.48285 | 294254.010 | 99.54 |
| ^3Ag | 3 | 1.5192235 | 41.34017 | 333431.019 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7961138 | 21.66336 | 174726.791 | 97.67 |
| ^1B3u | 2 | 1.4169410 | 38.55693 | 310982.603 | 97.38 |
| ^1B3u | 3 | 1.7191016 | 46.77913 | 377299.189 | 97.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7459195 | 20.29750 | 163710.401 | 99.32 |
| ^3B3u | 2 | 1.3602008 | 37.01295 | 298529.559 | 99.18 |
| ^3B3u | 3 | 1.6848929 | 45.84827 | 369791.246 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7961138 | 21.66336 | 174726.791 | 97.67 |
| ^1B2u | 2 | 1.4169410 | 38.55693 | 310982.603 | 97.38 |
| ^1B2u | 3 | 1.7191016 | 46.77913 | 377299.189 | 97.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7459195 | 20.29750 | 163710.401 | 99.32 |
| ^3B2u | 2 | 1.3602008 | 37.01295 | 298529.559 | 99.18 |
| ^3B2u | 3 | 1.6848929 | 45.84827 | 369791.246 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3819952 | 37.60600 | 303312.893 | 98.37 |
| ^1B1g | 2 | 1.3931872 | 37.91055 | 305769.240 | 98.10 |
| ^1B1g | 3 | 1.8099814 | 49.25210 | 397245.007 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3407181 | 36.48280 | 294253.607 | 99.54 |
| ^3B1g | 2 | 1.3812623 | 37.58606 | 303152.031 | 99.41 |
| ^3B1g | 3 | 1.7883022 | 48.66218 | 392486.971 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1412275 | 31.05438 | 250470.489 | 98.27 |
| ^1B1u | 2 | 1.2399809 | 33.74160 | 272144.353 | 98.05 |
| ^1B1u | 3 | 1.3567036 | 36.91778 | 297762.028 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0512735 | 28.60661 | 230727.871 | 99.58 |
| ^3B1u | 2 | 1.1030085 | 30.01439 | 242082.375 | 99.49 |
| ^3B1u | 3 | 1.2988230 | 35.34277 | 285058.707 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1061664 | 30.10032 | 242775.468 | 97.57 |
| ^1B2g | 2 | 1.3699933 | 37.27941 | 300678.767 | 97.72 |
| ^1B2g | 3 | 1.4693389 | 39.98275 | 322482.609 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0981873 | 29.88320 | 241024.253 | 99.38 |
| ^3B2g | 2 | 1.3092451 | 35.62637 | 287346.083 | 99.32 |
| ^3B2g | 3 | 1.4392826 | 39.16487 | 315886.006 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1061664 | 30.10032 | 242775.468 | 97.57 |
| ^1B3g | 2 | 1.3699933 | 37.27941 | 300678.767 | 97.72 |
| ^1B3g | 3 | 1.4693389 | 39.98275 | 322482.609 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0981873 | 29.88320 | 241024.253 | 99.38 |
| ^3B3g | 2 | 1.3092451 | 35.62637 | 287346.083 | 99.32 |
| ^3B3g | 3 | 1.4392826 | 39.16487 | 315886.006 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1388176 | 30.98880 | 249941.572 | 98.34 |
| ^1Au | 2 | 1.1412275 | 31.05438 | 250470.489 | 98.27 |
| ^1Au | 3 | 2.0620387 | 56.11093 | 452565.190 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1030098 | 30.01442 | 242082.671 | 99.49 |
| ^3Au | 2 | 1.1398661 | 31.01734 | 250171.698 | 99.42 |
| ^3Au | 3 | 2.0370107 | 55.42988 | 447072.159 | 98.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.8519404651
2 ^1Ag -196.7380068753
3 ^1Ag -196.6254380437
1 ^3Ag -196.9748011599
2 ^3Ag -196.9044087592
3 ^3Ag -196.7259051719
1 ^1B3u -197.4490148469
2 ^1B3u -196.8281876815
3 ^1B3u -196.5260270796
1 ^3B3u -197.4992092120
2 ^3B3u -196.8849279226
3 ^3B3u -196.5602357827
1 ^1B2u -197.4490148469
2 ^1B2u -196.8281876815
3 ^1B2u -196.5260270796
1 ^3B2u -197.4992092120
2 ^3B2u -196.8849279226
3 ^3B2u -196.5602357827
1 ^1B1g -196.8631334503
2 ^1B1g -196.8519415089
3 ^1B1g -196.4351472458
1 ^3B1g -196.9044105950
2 ^3B1g -196.8638663913
3 ^3B1g -196.4568264531
1 ^1B1u -197.1039011607
2 ^1B1u -197.0051477699
3 ^1B1u -196.8884250509
1 ^3B1u -197.1938551474
2 ^3B1u -197.1421202225
3 ^3B1u -196.9463056441
1 ^1B2g -197.1389622575
2 ^1B2g -196.8751354105
3 ^1B2g -196.7757897952
1 ^3B2g -197.1469413793
2 ^3B2g -196.9358835923
3 ^3B2g -196.8058461316
1 ^1B3g -197.1389622575
2 ^1B3g -196.8751354105
3 ^1B3g -196.7757897952
1 ^3B3g -197.1469413793
2 ^3B3g -196.9358835923
3 ^3B3g -196.8058461316
1 ^1Au -197.1063110855
2 ^1Au -197.1039011604
3 ^1Au -196.1830899437
1 ^3Au -197.1421188717
2 ^3Au -197.1052625537
3 ^3Au -196.2081180343
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2451286906
Total CC3 energy: -198.2486354062
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3939413 | 37.93107 | 305934.749 | 98.16 |
| ^1Ag | 2 | 1.5048750 | 40.94973 | 330281.881 | 93.98 |
| ^1Ag | 3 | 1.6125322 | 43.87923 | 353909.906 | 87.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2716914 | 34.60448 | 279103.990 | 99.65 |
| ^3Ag | 2 | 1.3415865 | 36.50643 | 294444.200 | 99.51 |
| ^3Ag | 3 | 1.5234818 | 41.45605 | 334365.613 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.8004007 | 21.78001 | 175667.657 | 97.44 |
| ^1B3u | 2 | 1.4159579 | 38.53017 | 310766.836 | 97.04 |
| ^1B3u | 3 | 1.7198093 | 46.79839 | 377454.511 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7502952 | 20.41657 | 164670.765 | 99.25 |
| ^3B3u | 2 | 1.3591737 | 36.98500 | 298304.138 | 99.08 |
| ^3B3u | 3 | 1.6856430 | 45.86868 | 369955.881 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.8004007 | 21.78001 | 175667.657 | 97.44 |
| ^1B2u | 2 | 1.4159579 | 38.53017 | 310766.836 | 97.04 |
| ^1B2u | 3 | 1.7198093 | 46.79839 | 377454.511 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7502952 | 20.41657 | 164670.765 | 99.25 |
| ^3B2u | 2 | 1.3591737 | 36.98500 | 298304.138 | 99.08 |
| ^3B2u | 3 | 1.6856430 | 45.86868 | 369955.881 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3829366 | 37.63162 | 303519.503 | 98.28 |
| ^1B1g | 2 | 1.3939414 | 37.93107 | 305934.762 | 97.84 |
| ^1B1g | 3 | 1.6617091 | 45.21741 | 364702.991 | 0.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3415805 | 36.50626 | 294442.880 | 99.51 |
| ^3B1g | 2 | 1.3821707 | 37.61078 | 303351.406 | 99.32 |
| ^3B1g | 3 | 1.6122795 | 43.87236 | 353854.452 | 1.43 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1421623 | 31.07982 | 250675.644 | 98.16 |
| ^1B1u | 2 | 1.2402080 | 33.74778 | 272194.185 | 97.91 |
| ^1B1u | 3 | 1.3619935 | 37.06173 | 298923.018 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0525029 | 28.64006 | 230997.682 | 99.55 |
| ^3B1u | 2 | 1.1039357 | 30.03962 | 242285.869 | 99.46 |
| ^3B1u | 3 | 1.3037767 | 35.47757 | 286145.913 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1087269 | 30.16999 | 243337.435 | 97.33 |
| ^1B2g | 2 | 1.3716464 | 37.32440 | 301041.589 | 97.51 |
| ^1B2g | 3 | 1.4741798 | 40.11447 | 323545.056 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1010666 | 29.96155 | 241656.181 | 99.32 |
| ^3B2g | 2 | 1.3112053 | 35.67971 | 287776.296 | 99.24 |
| ^3B2g | 3 | 1.4439254 | 39.29121 | 316904.987 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1087269 | 30.16999 | 243337.435 | 97.33 |
| ^1B3g | 2 | 1.3716464 | 37.32440 | 301041.589 | 97.51 |
| ^1B3g | 3 | 1.4741798 | 40.11447 | 323545.056 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1010666 | 29.96155 | 241656.181 | 99.32 |
| ^3B3g | 2 | 1.3112053 | 35.67971 | 287776.296 | 99.24 |
| ^3B3g | 3 | 1.4439254 | 39.29121 | 316904.987 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1397588 | 31.01441 | 250148.135 | 98.24 |
| ^1Au | 2 | 1.1421588 | 31.07972 | 250674.878 | 98.16 |
| ^1Au | 3 | 1.9281129 | 52.46662 | 423171.866 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1039362 | 30.03963 | 242285.993 | 99.46 |
| ^3Au | 2 | 1.1408812 | 31.04496 | 250394.488 | 99.37 |
| ^3Au | 3 | 1.9160958 | 52.13962 | 420534.405 | 0.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.8546941109
2 ^1Ag -196.7437604129
3 ^1Ag -196.6361032111
1 ^3Ag -196.9769440461
2 ^3Ag -196.9070489070
3 ^3Ag -196.7251535636
1 ^1B3u -197.4482346608
2 ^1B3u -196.8326775021
3 ^1B3u -196.5288260943
1 ^3B3u -197.4983401888
2 ^3B3u -196.8894617351
3 ^3B3u -196.5629923676
1 ^1B2u -197.4482346608
2 ^1B2u -196.8326775021
3 ^1B2u -196.5288260943
1 ^3B2u -197.4983401888
2 ^3B2u -196.8894617351
3 ^3B2u -196.5629923676
1 ^1B1g -196.8656987823
2 ^1B1g -196.8546940544
3 ^1B1g -196.5869262974
1 ^3B1g -196.9070549178
2 ^3B1g -196.8664646883
3 ^3B1g -196.6363558772
1 ^1B1u -197.1064731236
2 ^1B1u -197.0084274335
3 ^1B1u -196.8866419072
1 ^3B1u -197.1961325140
2 ^3B1u -197.1446997478
3 ^3B1u -196.9448586819
1 ^1B2g -197.1399084604
2 ^1B2g -196.8769889903
3 ^1B2g -196.7744556481
1 ^3B2g -197.1475688214
2 ^3B2g -196.9374301109
3 ^3B2g -196.8047100278
1 ^1B3g -197.1399084604
2 ^1B3g -196.8769889903
3 ^1B3g -196.7744556481
1 ^3B3g -197.1475688214
2 ^3B3g -196.9374301109
3 ^3B3g -196.8047100278
1 ^1Au -197.1088766312
2 ^1Au -197.1064766129
3 ^1Au -196.3205224966
1 ^3Au -197.1446991867
2 ^3Au -197.1077541607
3 ^3Au -196.3325396561
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1074.931 201.890
Date and time (Linux) : Wed Oct 9 10:03:18 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 55 seconds
Total wall time used in DALTON: 3 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 10:03:18 2019
Host name : nazare070.cluster
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