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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-30.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 Jan 22 22:05:00 2020
Host name : nazare072.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.80909068 Isotope 1
3 : 0.00000000 0.00000000 -2.19090932 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1909093222
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.913317 0.000000 1.000000 0.000000
IC 12.913317 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39136.27 MHz ( 1.305445 cm-1)
@ Nuclear repulsion energy : 9.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.70908813 1.80232214 6.01189955
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.16 seconds
Total CPU time used in HERMIT: 4.45 seconds
Total wall time used in HERMIT: 1.13 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383097 -2.496950 -1.598498 -0.721150 -0.182008
-0.107498
Huckel EWMO eigenvalues for symmetry : 2
-0.735913 -0.124087
Huckel EWMO eigenvalues for symmetry : 3
-0.735913 -0.124087
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:05:02 2020
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.19 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -106.882237873 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974855
@ MULPOP Li 0.89; F -0.89;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.964720007 9.21D-01 -8.25D-02 4 1 1 0
Virial theorem: -V/T = 2.015238
@ MULPOP Li 0.57; F -0.57;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.989774630 7.70D-02 -2.51D-02 4 1 1 0
Virial theorem: -V/T = 2.000764
@ MULPOP Li 0.57; F -0.57;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.990500254 2.37D-02 -7.26D-04 4 1 1 0
Virial theorem: -V/T = 2.000089
@ MULPOP Li 0.55; F -0.55;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.990573460 3.90D-03 -7.32D-05 4 1 1 0
Virial theorem: -V/T = 2.000289
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 6 -106.990577751 7.60D-04 -4.29D-06 4 1 1 0
Virial theorem: -V/T = 2.000285
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 7 -106.990577916 1.55D-04 -1.66D-07 4 1 1 0
Virial theorem: -V/T = 2.000285
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 8 -106.990577919 3.99D-05 -3.12D-09 4 1 1 0
Virial theorem: -V/T = 2.000287
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 9 -106.990577920 6.64D-06 -2.44D-10 4 1 1 0
Virial theorem: -V/T = 2.000287
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 10 -106.990577920 1.19D-06 -9.19D-12 4 1 1 0
Virial theorem: -V/T = 2.000287
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 11 -106.990577920 3.27D-07 -6.54D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.990577919679 3.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.10888262 -2.43544249 -1.37461898 -0.49633416 -0.00857571
0.05050972 0.05348308 0.13374666 0.16612896 0.18120260
0.22541450 0.34272392 0.41804052 0.45427312 0.47930424
0.50566272 0.62796659 0.70851891 0.79321090 0.86161916
0.99122532 1.14845251 1.22174642 1.23782361
2 B1 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234
0.45872954 0.48558740 0.59121945 0.65509364 0.92139662
1.02171909 1.24202783 1.34511747 1.35423469 1.45799147
1.50563337 1.96007183 2.45117800 2.85193585 4.29120384
4.74384089
3 B2 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234
0.45872954 0.48558740 0.59121945 0.65509364 0.92139662
1.02171909 1.24202783 1.34511747 1.35423469 1.45799147
1.50563337 1.96007183 2.45117800 2.85193585 4.29120384
4.74384089
4 A2 0.16612896 0.45427312 0.50566272 0.99122532 1.22174642
1.23782361 1.33882715 1.97254838 2.13768780 4.83915208
5.73271510 12.13576669 12.13855280 15.21099717 15.52146912
31.74980634
E(LUMO) : -0.00857571 au (symmetry 1)
- E(HOMO) : -0.47280643 au (symmetry 3)
------------------------------------------
gap : 0.46423072 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.481 0.920
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.990577919679
@ Nuclear repulsion: 9.000000000000
@ Electronic energy: -115.990577919679
@ Final gradient norm: 0.000000326972
Date and time (Linux) : Wed Jan 22 22:05:03 2020
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0000 1.0041 0.0356 0.0128 0.0056 -0.0238 0.0565
2 Li :s 0.0000 0.0152 -0.0473 -0.1386 0.1219 0.0713 0.0124
3 Li :s 0.0002 0.0312 -0.0577 -0.2643 8.1182 -12.5821 34.6616
4 Li :s 0.0001 -0.0021 -0.0295 0.1823 -14.3817 22.8792 -61.6416
5 Li :s -0.0000 0.0002 0.0011 -0.0065 2.2313 -2.0347 6.4744
6 Li :pz 0.0000 -0.0243 -0.0239 -0.0709 -0.0252 -0.0229 0.0252
7 Li :pz 0.0002 0.0392 -0.0260 -0.0909 -0.1382 0.4075 0.1108
8 Li :pz -0.0000 0.0034 -0.0037 0.0226 -0.0611 -1.2493 0.0849
9 Li :pz 0.0000 -0.0008 0.0005 0.0014 -0.4100 1.4437 0.3457
10 Li :dxx 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385
11 Li :dyy 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385
12 Li :dzz -0.0000 -0.0031 -0.0065 -0.0132 0.0037 -0.0463 -0.1270
13 Li :dxx -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065
14 Li :dyy -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065
15 Li :dzz 0.0002 -0.0088 0.0021 -0.0115 -0.0179 0.2600 0.6040
16 Li :dxx -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107
17 Li :dyy -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107
18 Li :dzz -0.0000 0.0002 0.0021 0.0007 1.6309 -2.6450 6.5982
19 Li :fxxz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009
20 Li :fyyz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009
21 Li :fzzz -0.0000 -0.0037 -0.0043 -0.0060 0.0010 -0.0127 0.0004
22 Li :fxxz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025
23 Li :fyyz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025
24 Li :fzzz 0.0000 -0.0034 -0.0006 0.0074 -0.0052 0.0449 0.0049
25 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015
26 Li :g500 0.0000 0.0005 -0.0008 -0.0025 -0.0131 0.0357 -0.0031
27 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331
28 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015
29 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331
30 Li :g500 -0.0000 0.0003 -0.0011 0.0005 0.0041 -0.0179 -0.0311
31 F :s 1.0018 -0.0004 0.0084 -0.0003 0.0003 -0.0028 -0.0000
32 F :s 0.0070 0.0217 -0.9384 0.0614 -0.0205 -0.0544 -0.0149
33 F :s 0.0001 -0.0007 -0.0088 0.0077 -0.0057 0.0345 0.0005
34 F :s -0.0025 -0.0002 0.0120 -0.0036 -0.0170 0.0743 0.0096
35 F :s -0.0036 0.0066 0.0330 0.0565 0.0818 -0.5322 -0.0597
36 F :pz -0.0020 -0.0135 0.0272 0.9239 0.0223 0.0113 -0.0237
37 F :pz 0.0010 0.0025 -0.0021 0.0017 -0.0069 0.0344 0.0039
38 F :pz 0.0009 -0.0087 0.0071 -0.0497 0.0309 -0.1574 -0.0151
39 F :pz 0.0006 0.0000 -0.0130 0.0372 -0.0284 0.1601 0.0163
46 F :dxx 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025
47 F :dyy 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025
48 F :dzz 0.0003 0.0016 -0.0098 -0.0019 -0.0063 0.0365 0.0028
52 F :fxxz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018
53 F :fyyz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018
54 F :fzzz -0.0000 0.0006 -0.0000 0.0062 -0.0032 0.0166 0.0014
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0522 -0.0000 0.0775 0.0369 -0.0520 -0.0353 0.0000
2 Li :s 0.0756 -0.0000 0.3178 0.1242 -0.0134 0.1799 0.0000
3 Li :s 27.9876 -0.0000 59.7736 -7.9580 -48.1886 -49.3013 0.0000
4 Li :s -49.1618 -0.0000-102.6458 11.3580 83.5234 88.5500 -0.0000
5 Li :s 3.7297 -0.0000 6.6253 -0.9129 -4.2760 -4.1599 0.0000
6 Li :pz -0.0145 0.0000 -0.0424 0.0137 -0.0894 -0.0054 -0.0000
7 Li :pz -0.1226 -0.0000 -0.7101 -3.1493 -0.4421 2.6573 0.0000
8 Li :pz -1.5964 -0.0000 1.2288 2.2498 1.5637 -1.0482 0.0000
9 Li :pz 0.8886 0.0000 -0.5087 -0.7715 -0.4993 0.2940 -0.0000
10 Li :dxx -0.1600 -0.4005 -0.0309 -0.2602 0.1309 -0.3792 0.8449
11 Li :dyy -0.1600 0.4005 -0.0309 -0.2602 0.1309 -0.3792 -0.8449
12 Li :dzz 0.1396 -0.0000 -0.1211 0.2766 -0.4411 0.4553 0.0000
13 Li :dxx 0.7600 1.7970 0.2200 1.3315 -0.7593 1.5321 -3.9076
14 Li :dyy 0.7600 -1.7970 0.2200 1.3315 -0.7593 1.5321 3.9076
15 Li :dzz -0.8427 -0.0000 0.6788 -2.4721 2.4761 -1.0382 0.0000
16 Li :dxx 5.2787 -0.9010 12.0292 -1.6696 -10.0228 -11.4366 0.8346
17 Li :dyy 5.2787 0.9010 12.0292 -1.6696 -10.0228 -11.4366 -0.8346
18 Li :dzz 6.1939 0.0000 11.7313 -0.2084 -10.8354 -10.7378 -0.0000
19 Li :fxxz -0.0061 -0.0151 0.0205 0.0757 0.0127 -0.0393 -0.0771
20 Li :fyyz -0.0061 0.0151 0.0205 0.0757 0.0127 -0.0393 0.0771
21 Li :fzzz -0.0358 -0.0000 0.0318 -0.0488 0.0643 0.0479 0.0000
22 Li :fxxz 0.1103 0.0466 -0.0761 0.1907 -0.1934 -0.2747 0.2930
23 Li :fyyz 0.1103 -0.0466 -0.0761 0.1907 -0.1934 -0.2747 -0.2930
24 Li :fzzz 0.0719 0.0000 -0.0828 -0.1372 -0.1757 0.2668 -0.0000
25 Li :g500 -0.0448 -0.1369 0.0079 -0.0878 0.0381 -0.1416 0.2947
26 Li :g500 -0.0896 0.0000 0.0157 -0.1757 0.0762 -0.2832 -0.0000
27 Li :g500 0.0268 -0.1365 -0.0238 0.0571 -0.1534 -0.0376 0.2899
28 Li :g500 -0.0448 0.1369 0.0079 -0.0878 0.0381 -0.1416 -0.2947
29 Li :g500 0.0268 0.1365 -0.0238 0.0571 -0.1534 -0.0376 -0.2899
30 Li :g500 0.0636 -0.0000 -0.0286 0.0952 -0.1829 0.1635 0.0000
31 F :s -0.0007 -0.0000 0.0033 0.0118 0.0029 -0.0197 0.0000
32 F :s 0.0597 -0.0000 -0.0033 -0.0827 0.1281 -0.1325 0.0000
33 F :s 0.0064 0.0000 -0.0415 -0.1777 -0.0144 0.2424 -0.0000
34 F :s -0.0879 -0.0000 -0.0508 -0.5921 0.1363 0.5525 0.0000
35 F :s 0.5351 0.0000 0.3332 4.2048 -0.5530 -4.7984 -0.0000
36 F :pz -0.0575 0.0000 0.0618 -0.0795 -0.1050 0.0623 -0.0000
37 F :pz 0.0142 -0.0000 -0.0460 -0.0663 -0.0203 -0.0136 0.0000
38 F :pz -0.0511 0.0000 0.2029 0.3317 0.0747 0.0434 0.0000
39 F :pz -0.2094 -0.0000 -0.0789 -1.3570 0.2485 1.1432 0.0000
43 F :dxx -0.0004 -0.0003 -0.0028 -0.0145 -0.0002 0.0183 -0.0000
44 F :dyy -0.0004 0.0003 -0.0028 -0.0145 -0.0002 0.0183 0.0000
45 F :dzz 0.0017 0.0000 -0.0034 -0.0102 -0.0030 0.0173 -0.0000
46 F :dxx -0.0193 -0.0022 -0.0358 -0.2382 0.0203 0.2726 -0.0040
47 F :dyy -0.0193 0.0022 -0.0358 -0.2382 0.0203 0.2726 0.0040
48 F :dzz 0.0074 0.0000 -0.0439 -0.1876 -0.0216 0.2580 -0.0000
52 F :fxxz 0.0050 -0.0003 -0.0195 -0.0350 -0.0069 -0.0028 -0.0007
53 F :fyyz 0.0050 0.0003 -0.0195 -0.0350 -0.0069 -0.0028 0.0007
54 F :fzzz 0.0036 -0.0000 -0.0204 -0.0375 -0.0052 -0.0033 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000
2 Li :px -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000
3 Li :px -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000
4 Li :px 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000
5 Li :dxz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000
6 Li :dxz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000
7 Li :dxz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000
8 Li :fxxx 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815
9 Li :fxyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444
10 Li :fxzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000
11 Li :fxxx 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627
12 Li :fxyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880
13 Li :fxzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 -0.0000
14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072
15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217
16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000
17 F :px -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000
18 F :px 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000
19 F :px 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000
20 F :px -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000
23 F :dxz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000
27 F :fxxx -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001
28 F :fxyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004
29 F :fxzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0774 0.3316 0.0053 -0.0587
2 Li :px -0.6049 -0.2488 -0.9553 0.2138
3 Li :px -0.0380 2.3722 -0.0292 -0.0302
4 Li :px 0.0190 -0.6417 0.0146 -0.0002
5 Li :dxz 1.6020 0.0379 -0.9820 -2.8807
6 Li :dxz -7.4076 -0.4620 2.6453 11.1642
7 Li :dxz 1.0111 0.0772 -0.8733 -1.1248
8 Li :fxxx -0.0720 0.1663 0.0336 -0.0388
9 Li :fxyy -0.0720 0.1663 0.0336 -0.0388
10 Li :fxzz 0.2583 0.2240 -0.1464 0.2761
11 Li :fxxx 0.2301 -0.4609 0.0921 0.0186
12 Li :fxyy 0.2301 -0.4609 0.0921 0.0186
13 Li :fxzz -0.9095 -0.5999 -0.6015 0.1822
14 Li :g500 0.5389 0.0191 -0.3291 -0.9961
15 Li :g500 0.5389 0.0191 -0.3291 -0.9961
16 Li :g500 0.5454 0.0256 -0.4015 -0.9886
17 F :px 0.2977 0.0250 -0.3131 0.2813
18 F :px 0.2188 0.0359 0.8043 -0.5067
19 F :px -0.9210 -0.1416 -3.6389 2.2757
20 F :px 1.2635 0.1685 3.4723 -1.7991
23 F :dxz 0.0469 0.0162 -0.1066 0.0606
24 F :fxxx 0.0024 0.0000 0.0154 -0.0092
25 F :fxyy 0.0024 0.0000 0.0154 -0.0092
26 F :fxzz 0.0038 0.0009 0.0142 -0.0071
27 F :fxxx 0.0921 0.0138 0.3685 -0.2250
28 F :fxyy 0.0921 0.0138 0.3685 -0.2250
29 F :fxzz 0.0860 0.0119 0.3736 -0.2392
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000
2 Li :py -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000
3 Li :py -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000
4 Li :py 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000
5 Li :dyz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000
6 Li :dyz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000
7 Li :dyz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000
8 Li :fxxy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444
9 Li :fyyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815
10 Li :fyzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000
11 Li :fxxy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880
12 Li :fyyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627
13 Li :fyzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 0.0000
14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217
15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072
16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000
17 F :py -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000
18 F :py 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000
19 F :py 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000
20 F :py -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000
23 F :dyz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000
27 F :fxxy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004
28 F :fyyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001
29 F :fyzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000
Orbital 8 9 10 11
1 Li :py -0.0774 0.3316 0.0053 -0.0587
2 Li :py -0.6049 -0.2488 -0.9553 0.2138
3 Li :py -0.0380 2.3722 -0.0292 -0.0302
4 Li :py 0.0190 -0.6417 0.0146 -0.0002
5 Li :dyz 1.6020 0.0379 -0.9820 -2.8807
6 Li :dyz -7.4076 -0.4620 2.6453 11.1642
7 Li :dyz 1.0111 0.0772 -0.8733 -1.1248
8 Li :fxxy -0.0720 0.1663 0.0336 -0.0388
9 Li :fyyy -0.0720 0.1663 0.0336 -0.0388
10 Li :fyzz 0.2583 0.2240 -0.1464 0.2761
11 Li :fxxy 0.2301 -0.4609 0.0921 0.0186
12 Li :fyyy 0.2301 -0.4609 0.0921 0.0186
13 Li :fyzz -0.9095 -0.5999 -0.6015 0.1822
14 Li :g500 0.5389 0.0191 -0.3291 -0.9961
15 Li :g500 0.5389 0.0191 -0.3291 -0.9961
16 Li :g500 0.5454 0.0256 -0.4015 -0.9886
17 F :py 0.2977 0.0250 -0.3131 0.2813
18 F :py 0.2188 0.0359 0.8043 -0.5067
19 F :py -0.9210 -0.1416 -3.6389 2.2757
20 F :py 1.2635 0.1685 3.4723 -1.7991
23 F :dyz 0.0469 0.0162 -0.1066 0.0606
24 F :fxxy 0.0024 0.0000 0.0154 -0.0092
25 F :fyyy 0.0024 0.0000 0.0154 -0.0092
26 F :fyzz 0.0038 0.0009 0.0142 -0.0071
27 F :fxxy 0.0921 0.0138 0.3685 -0.2250
28 F :fyyy 0.0921 0.0138 0.3685 -0.2250
29 F :fyzz 0.0860 0.0119 0.3736 -0.2392
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8011 -1.6898 0.7933 3.0941 0.0949 0.0000 -0.2413
2 Li :dxy -3.5939 7.8152 -3.7459 -11.5258 -0.3687 -0.0000 0.8925
3 Li :dxy 1.8019 -1.6691 0.7291 1.4465 0.0427 0.0000 -0.0953
4 Li :fxyz 0.0301 0.1541 0.3636 -0.1475 0.2059 0.0000 -1.5478
5 Li :fxyz -0.0931 -0.5859 -1.1373 0.0798 -0.1691 -0.0000 1.0234
6 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 -0.2887 -0.0766
7 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 0.2887 -0.0766
8 Li :g500 0.2730 -0.5799 0.3051 1.0885 -0.6126 0.0000 -0.1353
10 F :dxy 0.0005 0.0001 -0.0054 0.0010 -0.0016 -0.0000 -0.0118
11 F :dxy 0.0044 0.0080 -0.0076 0.0042 -0.0031 0.0000 -0.1056
13 F :fxyz 0.0007 0.0015 0.0085 -0.0003 -0.0328 0.0000 -0.0132
Orbital 8 9 10
1 Li :dxy -0.8196 -0.1168 0.1626
2 Li :dxy 9.9128 0.4447 -0.3551
3 Li :dxy -0.9578 -0.0302 0.0369
4 Li :fxyz 0.0088 -0.4853 0.2836
5 Li :fxyz -0.0083 0.0152 -0.1600
6 Li :g500 -1.0951 -0.0074 0.0194
7 Li :g500 -1.0951 -0.0074 0.0194
8 Li :g500 -1.0945 -0.4490 0.1228
9 F :dxy -0.0008 0.0010 -0.0314
10 F :dxy -0.0011 0.1288 -0.0285
11 F :dxy -0.0041 1.2823 -0.0156
12 F :fxyz 0.0009 -0.0000 -0.0927
13 F :fxyz -0.0076 0.0096 1.0521
14 F :g500 -0.0001 -0.0280 -0.0214
15 F :g500 -0.0001 -0.0280 -0.0214
16 F :g500 0.0002 -0.0273 -0.0225
Total CPU time used in SIRIUS : 2.57 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 22:05:03 2020
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1089
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4354
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -107.2981512415979068
Iter. 1: Coupled cluster CC2 energy : -107.2979818286360540
Iter. 2: Coupled cluster CC2 energy : -107.3012816482092262
Iter. 3: Coupled cluster CC2 energy : -107.3024884029327950
Iter. 4: Coupled cluster CC2 energy : -107.3023784456585759
Iter. 5: Coupled cluster CC2 energy : -107.3023615103775512
Iter. 6: Coupled cluster CC2 energy : -107.3023979159838461
Iter. 7: Coupled cluster CC2 energy : -107.3024034709385148
Iter. 8: Coupled cluster CC2 energy : -107.3024008044935869
Iter. 9: Coupled cluster CC2 energy : -107.3024007064328487
Iter. 10: Coupled cluster CC2 energy : -107.3024005048400653
Iter. 11: Coupled cluster CC2 energy : -107.3024004264986075
Iter. 12: Coupled cluster CC2 energy : -107.3024004604190367
Iter. 13: Coupled cluster CC2 energy : -107.3024004676060912
CC2 energy converged to within 0.10D-07 is -107.302400467606
Final 2-norm of the CC vector function: 9.78095615D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9905779197
Total MP2 energy: -107.2981512416
Total CC2 energy: -107.3024004676
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195304655 5.9737278432
2 0.2701385068 7.3508426979
3 0.2751024039 7.4859172100
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.082870002079432
@@ 1 2 -107.032261960824954
@@ 1 3 -107.027298063693408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7635 %
Double Excitation Contribution : 8.2365 %
||T1||/||T2|| : 3.3378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.830998 |
| 1 1 | 2 2 | 58 | | 0.390552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.058751 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.073095 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063967 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.073095 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.191587
Printed all double excitations greater than 0.057398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0183 %
Double Excitation Contribution : 7.9817 %
||T1||/||T2|| : 3.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.572081 |
| 2 2 | 2 1 | 114 | | -0.322459 |
| 3 3 | 1 1 | 144 | | -0.572081 |
| 3 3 | 2 1 | 145 | | 0.322459 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.064082 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.064082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.191852
Printed all double excitations greater than 0.056504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9118 %
Double Excitation Contribution : 9.0882 %
||T1||/||T2|| : 3.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.594313 |
| 2 2 | 2 1 | 114 | | -0.294378 |
| 3 3 | 1 1 | 144 | | 0.594313 |
| 3 3 | 2 1 | 145 | | -0.294378 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065395 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.065395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060293
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2184983746 5.9456432209
2 0.2659264482 7.2362267545
3 0.2690833824 7.3221313022
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.083902092991337
@@ 1 2 -107.036474019372960
@@ 1 3 -107.033317085236277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7438 %
Double Excitation Contribution (+/-): 1.1837 % / 2.0725 %
||T1||/||T2|| : 5.4507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.846153 |
| 1 1 | 2 2 | 58 | | 0.404943 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.037137 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.037137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2576 %
Double Excitation Contribution (+/-): 1.1005 % / 1.6419 %
||T1||/||T2|| : 5.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.568110 |
| 2 2 | 2 1 | 114 | | -0.342404 |
| 3 3 | 1 1 | 144 | | 0.568110 |
| 3 3 | 2 1 | 145 | | -0.342404 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007561 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008200 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | 0.006629 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.007804 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.006635 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.008298 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008660 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008235 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008608 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.009127 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009843 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010840 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011298 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.006692 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016260 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017253 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008711 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009227 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.009266 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.009663 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | 0.006718 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011743 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012591 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006983 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007448 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014323 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015123 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008362 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008785 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.006788 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007159 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007561 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008200 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.006629 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.007804 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.006635 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008298 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008660 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008235 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008608 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009127 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009843 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010840 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011298 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006692 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016260 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017253 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008711 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009227 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.009266 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009663 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006718 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011743 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012591 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006983 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007448 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014323 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015123 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008362 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008785 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006788 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007159 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011258 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026151 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013506 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024244 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016211 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012534 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008222 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007352 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011832 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006700 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013806 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008449 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007512 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024673 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022143 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.009767 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025264 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022705 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013563 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011659 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.019411 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021114 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012789 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014123 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009633 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010858 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007366 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022143 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.009767 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017711 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014880 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.010245 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009870 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010906 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011950 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007280 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025264 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022705 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014880 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.010245 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009054 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013563 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011659 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009870 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019411 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021114 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010906 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011950 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012789 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014123 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007280 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009633 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010858 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007366 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011258 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026151 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013506 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024244 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016211 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012534 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008222 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007352 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011832 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006700 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013806 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008449 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.006624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1115 %
Double Excitation Contribution (+/-): 0.8621 % / 2.0265 %
||T1||/||T2|| : 5.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.581396 |
| 2 2 | 2 1 | 114 | | 0.334487 |
| 3 3 | 1 1 | 144 | | 0.581396 |
| 3 3 | 2 1 | 145 | | -0.334487 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007745 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008455 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | -0.006807 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008012 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.008338 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009064 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008350 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008965 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009339 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.010269 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.010986 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.011739 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016614 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017838 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008433 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009173 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009452 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009962 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006916 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012032 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012961 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006816 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007360 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014695 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015542 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008189 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008641 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006980 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007335 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007745 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008455 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.006807 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008012 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008338 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.009064 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008350 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008965 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009339 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010269 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010986 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011739 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016614 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017838 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008433 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009173 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.009452 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009962 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006916 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.012032 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012961 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006816 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007360 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014695 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015542 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008189 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008641 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006980 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007335 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011954 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027333 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014068 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025013 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.016669 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012875 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008424 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007538 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012000 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013708 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008297 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007401 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.027653 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.009672 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024574 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022166 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028031 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011305 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015068 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020426 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021481 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.013508 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014184 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010361 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010727 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007188 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007135 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.009672 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024574 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019259 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009722 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.015823 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.010657 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011227 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011525 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.022166 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028031 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009722 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.015823 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.009212 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011305 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015068 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.010657 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020426 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021481 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011227 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011525 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013508 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014184 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010361 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010727 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007188 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007135 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011954 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027333 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014068 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025013 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016669 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012875 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008424 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007538 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012000 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013708 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008297 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.006798
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2069707195 5.6319597690
2 0.2835602414 7.7160666767
3 0.2868306339 7.8050585810
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.095429748090240
@@ 2 2 -107.018840226158616
@@ 2 3 -107.015569833750064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6187 %
Double Excitation Contribution : 8.3813 %
||T1||/||T2|| : 3.3063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.829484 |
| 1 2 | 2 1 | 64 | | 0.391807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061971 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.083940 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.070757 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.072524 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8791 %
Double Excitation Contribution : 8.1209 %
||T1||/||T2|| : 3.3636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.806306 |
| 2 1 | 2 2 | 33 | | 0.459415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.074054 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062480 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.072560 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061941 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.058248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.191707
Printed all double excitations greater than 0.056994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8495 %
Double Excitation Contribution : 8.1505 %
||T1||/||T2|| : 3.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.192537 |
| 1 2 | 2 1 | 64 | | 0.540990 |
| 1 2 | 3 1 | 65 | | 0.653257 |
| 1 2 | 4 1 | 66 | | -0.298901 |
| 1 2 | 7 1 | 69 | | 0.242925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.058614 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.058452 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.067703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191676
Printed all double excitations greater than 0.057098
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065140261 5.6195325094
2 0.2826753946 7.6919887695
3 0.2847924078 7.7495956293
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.095886441489910
@@ 2 2 -107.019725072992529
@@ 2 3 -107.017608059785985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9244 %
Double Excitation Contribution (+/-): 0.9813 % / 2.0942 %
||T1||/||T2|| : 5.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.847277 |
| 1 2 | 2 1 | 64 | | 0.408765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.041885 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.036036 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.036989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8787 %
Double Excitation Contribution (+/-): 1.0738 % / 2.0475 %
||T1||/||T2|| : 5.5711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.818867 |
| 2 1 | 2 2 | 33 | | 0.476799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.036985 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.036771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9770 %
Double Excitation Contribution (+/-): 0.9707 % / 2.0523 %
||T1||/||T2|| : 5.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.220099 |
| 1 2 | 2 1 | 64 | | 0.547427 |
| 1 2 | 3 1 | 65 | | 0.651296 |
| 1 2 | 4 1 | 66 | | -0.320038 |
| 1 2 | 7 1 | 69 | | 0.271314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.007102 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007429 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009122 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.013379 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.007319 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010217 |
| 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | 0.007873 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.008316 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.010528 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.010101 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.017243 |
| 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | 0.008072 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.007932 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.011758 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.014428 |
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.007473 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009554 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007259 |
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.009083 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.019412 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.014033 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007183 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.008822 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008667 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.013857 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.015208 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.017413 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.018834 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.026702 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.029118 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013272 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.014363 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.022335 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.024092 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.015895 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.017112 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.011228 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.012133 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.007473 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.007924 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | -0.007283 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | 0.007723 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.010114 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.012871 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.008598 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.012525 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.008020 |
| 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.007741 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.008904 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.008316 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.008498 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.007588 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.008919 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.007971 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.007027 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.009101 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.012255 |
| 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | -0.007284 |
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.008721 |
| 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | 0.007106 |
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.008094 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.010866 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.013427 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.013592 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.016416 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007742 |
| 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | -0.007724 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007578 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008176 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.011077 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.010703 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.008404 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.008726 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.013659 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.017490 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.026424 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.013238 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.022622 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.016475 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.011599 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | -0.007370 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.007351 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.010934 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.012442 |
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.009858 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.009835 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.012246 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.012711 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.020412 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.010470 |
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.009002 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.014518 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.017355 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.008136 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.011124 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.008248 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.008958 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.010057 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.012767 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | -0.007032 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | 0.007436 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.010173 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.011529 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.006975 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.009763 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.009616 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.007197 |
| 1 1 2 1 | 48 42 1 2 | 110 98 | (+) 13108 | 0.007580 |
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.009856 |
| 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | -0.008043 |
| 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | -0.007548 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.013978 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.015094 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.021148 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.024392 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.010345 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.011177 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.018335 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.020172 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.013512 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.014541 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.009233 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.010134 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.017088 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.021595 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.032987 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.016704 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.027432 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.008732 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008197 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.015714 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.018979 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.007825 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.007717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.006955
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2069707195 5.6319597690
2 0.2835602414 7.7160666767
3 0.2868306339 7.8050585810
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.095429748090226
@@ 3 2 -107.018840226158616
@@ 3 3 -107.015569833750064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6187 %
Double Excitation Contribution : 8.3813 %
||T1||/||T2|| : 3.3063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.829484 |
| 1 3 | 2 1 | 80 | | 0.391807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.072524 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062136 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061971 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.083940 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.070757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8791 %
Double Excitation Contribution : 8.1209 %
||T1||/||T2|| : 3.3636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.806306 |
| 3 1 | 2 2 | 33 | | 0.459415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.072560 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061941 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.074054 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062480 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.058248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.191707
Printed all double excitations greater than 0.056994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8495 %
Double Excitation Contribution : 8.1505 %
||T1||/||T2|| : 3.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.192537 |
| 1 3 | 2 1 | 80 | | 0.540990 |
| 1 3 | 3 1 | 81 | | 0.653257 |
| 1 3 | 4 1 | 82 | | -0.298901 |
| 1 3 | 7 1 | 85 | | 0.242925 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.058452 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.058614 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.067703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191676
Printed all double excitations greater than 0.057098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065140261 5.6195325094
2 0.2826753946 7.6919887695
3 0.2847924078 7.7495956293
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.095886441489881
@@ 3 2 -107.019725072992529
@@ 3 3 -107.017608059785971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9244 %
Double Excitation Contribution (+/-): 0.9813 % / 2.0942 %
||T1||/||T2|| : 5.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.847277 |
| 1 3 | 2 1 | 80 | | 0.408765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.036989 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.041885 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8787 %
Double Excitation Contribution (+/-): 1.0738 % / 2.0475 %
||T1||/||T2|| : 5.5711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.818867 |
| 3 1 | 2 2 | 33 | | 0.476799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.036771 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.036985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9770 %
Double Excitation Contribution (+/-): 0.9707 % / 2.0523 %
||T1||/||T2|| : 5.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.220099 |
| 1 3 | 2 1 | 80 | | 0.547427 |
| 1 3 | 3 1 | 81 | | 0.651296 |
| 1 3 | 4 1 | 82 | | -0.320038 |
| 1 3 | 7 1 | 85 | | 0.271314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008176 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.010703 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.008726 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007429 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009122 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.013379 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.007319 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010217 |
| 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | 0.007873 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.008316 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.010528 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.010101 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.017243 |
| 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | 0.008072 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.007932 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.011758 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.014428 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.012442 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.015094 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.024392 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.011177 |
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.009083 |
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.009858 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.009835 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.012246 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.012711 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.020412 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.010470 |
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.009002 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.014518 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.017355 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.019412 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.014033 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007183 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.008822 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008667 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.008958 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.012767 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | 0.007436 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.011529 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.006975 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.010114 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.012871 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.008598 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.012525 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.008020 |
| 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.007741 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.008904 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.008316 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.008498 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.007588 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.020172 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.014541 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.010134 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.008136 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.009763 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.009616 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.007197 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.007102 |
| 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | -0.008043 |
| 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | -0.007548 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.013659 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.017490 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.026424 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.013238 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.022622 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.016475 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.011599 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | -0.007370 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.007351 |
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.007473 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009554 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007259 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.015208 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.018834 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.029118 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.014363 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.024092 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.017112 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.012133 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.007924 |
| 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | 0.007723 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.017088 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.021595 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.032987 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.016704 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.027432 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.011124 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.008732 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008197 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.008919 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.007971 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.007027 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.009101 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.012255 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.010866 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.013427 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.015714 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.018979 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.007825 |
| 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | -0.007284 |
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.008721 |
| 1 2 3 2 | 2 7 1 1 | 80 119 | (+) 15892 | 0.007580 |
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.009856 |
| 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | 0.007106 |
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.008094 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.013592 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.016416 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007742 |
| 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | -0.007724 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.007717 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.011077 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.021148 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.008404 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.018335 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.022335 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.010173 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.009233 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.011228 |
| 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | 0.007283 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.010934 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.013857 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.026702 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.010057 |
| 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.007473 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007578 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.013978 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.017413 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.008248 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.010345 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013272 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | 0.007032 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.013512 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.015895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.006955
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701386687 7.3508471040
2 0.2713622945 7.3841436546
3 0.3364695014 9.1558008770
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.032261798905921
@@ 4 2 -107.031038173146612
@@ 4 3 -106.965930966225059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7030 %
Double Excitation Contribution : 8.2970 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.571107 |
| 2 3 | 2 1 | 65 | | -0.321910 |
| 3 2 | 1 1 | 33 | | 0.571096 |
| 3 2 | 2 1 | 34 | | -0.321904 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058914 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.058916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9532 %
Double Excitation Contribution : 8.0468 %
||T1||/||T2|| : 3.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.574268 |
| 2 3 | 2 1 | 65 | | 0.319278 |
| 3 2 | 1 1 | 33 | | 0.574432 |
| 3 2 | 2 1 | 34 | | -0.319371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058595 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.191784
Printed all double excitations greater than 0.056734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3864 %
Double Excitation Contribution : 8.6136 %
||T1||/||T2|| : 3.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.341343 |
| 2 3 | 2 1 | 65 | | 0.554540 |
| 3 2 | 1 1 | 33 | | 0.341492 |
| 3 2 | 2 1 | 34 | | 0.554790 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019088 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012747 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.016057 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012436 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.015334 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.028324 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041028 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.056073 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.031613 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013193 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012790 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011907 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.011751 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022134 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022860 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039121 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.017483 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.030965 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.022068 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015421 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047096 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.030799 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024333 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012379 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015652 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.014003 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.025106 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037061 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.049490 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.028441 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014872 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014020 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023337 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015710 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019693 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019466 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.034540 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.014555 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027219 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019594 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013342 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.017384 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.017136 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018967 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.022734 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.033824 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.019777 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.012464 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.025246 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.029917 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.014159 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041667 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.026771 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021315 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014189 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012441 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012415 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014864 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014014 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.023330 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022131 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022848 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039099 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.017474 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.030956 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.022058 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015414 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.017376 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017128 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018957 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.022723 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.033808 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.019767 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.012458 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.025234 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.029903 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041012 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.056046 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.031598 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047073 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.030784 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024321 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012373 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015645 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013997 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015703 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019078 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012741 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.016050 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012431 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.014153 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025098 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011904 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.011748 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019690 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019456 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.034521 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.014548 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.027212 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019586 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013335 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.015328 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037045 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.049465 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.028427 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041646 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.026758 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021305 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014183 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012437 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.028313 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012413 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013190 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.191192
Printed all double excitations greater than 0.011740
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690817828 7.3220877753
2 0.2711311047 7.3778526607
3 0.3361215006 9.1463312951
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.033318684820841
@@ 4 2 -107.031269362927716
@@ 4 3 -106.966278966968630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1115 %
Double Excitation Contribution (+/-): 0.8621 % / 2.0265 %
||T1||/||T2|| : 5.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.581388 |
| 2 3 | 2 1 | 65 | | -0.334547 |
| 3 2 | 1 1 | 33 | | 0.581364 |
| 3 2 | 2 1 | 34 | | -0.334533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014693 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015539 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.006979 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007333 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010054 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.014777 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009049 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007743 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008454 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.006806 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008011 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014666 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019344 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029386 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015504 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024689 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016476 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012627 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008166 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007426 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013358 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008123 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007060 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009209 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009726 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013052 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008367 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008337 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009062 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008349 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008965 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009338 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010268 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010987 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011740 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016616 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017839 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.009452 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009962 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.006916 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012032 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012961 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012982 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009668 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017177 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022165 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025973 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011307 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013631 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020427 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021808 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013507 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014376 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010359 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010974 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007187 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007391 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008435 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009175 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006817 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007362 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008191 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008643 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011229 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011881 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006909 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008337 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.009063 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008350 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008965 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009339 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010269 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010987 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011740 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016616 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017840 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014667 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019345 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029387 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015505 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024690 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016477 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012627 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008166 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007427 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008435 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009175 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006817 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007362 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008191 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008643 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010055 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014778 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009049 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013358 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008123 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007060 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009453 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009962 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.006916 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012032 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012961 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014694 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015540 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.006979 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007333 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009668 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022166 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009727 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011307 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013508 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010360 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007744 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008454 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | 0.006806 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008011 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012983 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017177 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025974 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013631 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021809 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014377 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010974 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007391 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009210 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013053 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008368 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011881 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006909 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020428 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011229 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.006798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9795 %
Double Excitation Contribution (+/-): 0.8920 % / 2.1285 %
||T1||/||T2|| : 5.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.589328 |
| 2 3 | 2 1 | 65 | | 0.328150 |
| 3 2 | 1 1 | 33 | | 0.589432 |
| 3 2 | 2 1 | 34 | | -0.328207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014929 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015789 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007087 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007449 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009118 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011223 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015064 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009251 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007866 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008589 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008138 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016926 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020710 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030300 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016010 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025166 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016763 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012846 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008298 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007548 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013244 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008000 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006973 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009577 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009926 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013027 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008512 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008494 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009221 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008502 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009120 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009502 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010458 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011180 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011936 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016905 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018143 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.009602 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.010117 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007043 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012227 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013171 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013500 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010138 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017752 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023019 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026582 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011720 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013920 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.021071 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022089 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013790 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014575 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010592 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011110 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007367 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007460 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008314 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009031 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007250 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008064 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008506 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011426 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011601 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008493 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009219 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008500 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009119 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009500 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010456 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.011178 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011933 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016902 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018139 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016924 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020707 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030294 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016007 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025161 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016760 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012844 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008297 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007547 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008313 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009030 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007249 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008063 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008505 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011221 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015061 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009249 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013242 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007999 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006972 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009601 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010115 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007042 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012225 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013169 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014927 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015787 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007086 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007447 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010136 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023014 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009924 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011717 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013787 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.010591 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007864 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008588 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008136 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013499 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017750 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026577 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013917 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022085 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014572 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011108 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007459 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009575 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013025 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008511 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011599 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009117 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.021068 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011425 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.006952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7347 %
Double Excitation Contribution (+/-): 1.0386 % / 2.2267 %
||T1||/||T2|| : 5.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.359608 |
| 2 3 | 2 1 | 65 | | 0.564181 |
| 3 2 | 1 1 | 33 | | 0.359309 |
| 3 2 | 2 1 | 34 | | 0.563696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009477 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010056 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | 0.007448 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.008146 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.007778 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015936 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017971 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.028252 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015047 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010273 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014232 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020685 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009884 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016328 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011584 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008123 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023853 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.015643 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012313 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007992 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014299 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015953 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022270 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.024908 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008309 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013435 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007810 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007404 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011497 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012280 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007681 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008282 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008994 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023011 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012455 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017402 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018276 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010377 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008353 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013292 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014357 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009534 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010283 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008036 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008797 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007761 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008682 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008806 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009619 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010565 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011515 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015891 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017153 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.009446 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.010022 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.011816 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012800 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.014327 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.015173 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019585 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.021097 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.012636 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013594 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010067 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010780 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007249 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007814 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007409 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011507 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012290 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010290 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014244 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020698 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009889 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016343 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011596 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008131 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008044 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008806 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007768 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008690 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008813 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009627 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.010573 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.011523 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015902 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017165 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.009453 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.010030 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.011826 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012811 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.014341 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.015188 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017991 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.028277 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015060 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023870 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.015657 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012325 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.008001 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007689 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008291 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009486 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010065 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | 0.007455 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.008154 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023033 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014313 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017412 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022290 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010383 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008316 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009543 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.012647 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010076 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009007 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012467 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018287 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008357 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014370 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010293 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.007786 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015970 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.024930 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013446 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.021112 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013606 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010790 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007257 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015950 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013304 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.007228
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.3024004676060912
Iter. 1: Coupled cluster CCSD energy : -107.2877608172455268
Iter. 2: Coupled cluster CCSD energy : -107.2912583744670485
Iter. 3: Coupled cluster CCSD energy : -107.2931815886885971
Iter. 4: Coupled cluster CCSD energy : -107.2929963129342497
Iter. 5: Coupled cluster CCSD energy : -107.2929286814125618
Iter. 6: Coupled cluster CCSD energy : -107.2929150182264806
Iter. 7: Coupled cluster CCSD energy : -107.2929059518378097
Iter. 8: Coupled cluster CCSD energy : -107.2929009225344288
Iter. 9: Coupled cluster CCSD energy : -107.2929014520107955
Iter. 10: Coupled cluster CCSD energy : -107.2929014730550250
Iter. 11: Coupled cluster CCSD energy : -107.2929015552489602
Iter. 12: Coupled cluster CCSD energy : -107.2929015823505949
Iter. 13: Coupled cluster CCSD energy : -107.2929015660517820
Iter. 14: Coupled cluster CCSD energy : -107.2929015486183175
Iter. 15: Coupled cluster CCSD energy : -107.2929015444458969
CCSD energy converged to within 0.10D-07 is -107.292901544446
Final 2-norm of the CC vector function: 1.01634528D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.3024004676
Total CCSD energy: -107.2929015444
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2606891684 7.0937131211
2 0.3033613036 8.2548809854
3 0.3185556220 8.6683394220
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.032212376032106
@@ 1 2 -106.989540240892197
@@ 1 3 -106.974345922465361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3000 %
Double Excitation Contribution : 4.7000 %
||T1||/||T2|| : 4.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.820993 |
| 1 1 | 2 2 | 58 | | 0.427911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.044267 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.047128 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.046299 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.046299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1692 %
Double Excitation Contribution : 4.8308 %
||T1||/||T2|| : 4.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.542689 |
| 2 2 | 2 1 | 114 | | -0.361775 |
| 3 3 | 1 1 | 144 | | -0.542689 |
| 3 3 | 2 1 | 145 | | 0.361775 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010164 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009150 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.013286 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010229 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.012680 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.009495 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.009984 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.010849 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.014036 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.010131 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.022889 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.014742 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.013447 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.010408 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009548 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.018134 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.012485 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022757 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015437 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.011236 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010164 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009150 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013286 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.010229 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.012680 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.009495 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.009984 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.010849 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.014036 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.010131 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.022889 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.014742 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.013447 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.010408 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009548 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.018134 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.012485 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.022757 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015437 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.011236 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016068 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033115 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.041777 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.024279 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.039882 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.027051 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.022295 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011832 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015436 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013704 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.010515 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.015480 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.031290 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.020505 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.027807 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.016481 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015484 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010851 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012062 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014178 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015438 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010539 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.009234 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.025044 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.013493 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029020 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020608 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.016362 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011667 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010356 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.009234 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013426 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.018762 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.012130 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.010978 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.025044 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013426 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.013493 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029020 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.018762 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.020608 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.012130 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.016362 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.010978 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.011667 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010356 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.016068 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.033115 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.041777 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.024279 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.039882 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.027051 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.022295 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011832 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015436 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013704 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.010515 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.015480 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.031290 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.020505 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.027807 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.016481 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.015484 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010851 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012062 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014178 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015438 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010539 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010782 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010839 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010839 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.008792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0318 %
Double Excitation Contribution : 4.9682 %
||T1||/||T2|| : 4.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.597536 |
| 2 2 | 2 1 | 114 | | -0.312261 |
| 3 3 | 1 1 | 144 | | 0.597536 |
| 3 3 | 2 1 | 145 | | -0.312261 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010978 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009986 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.014407 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.011111 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013844 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.009705 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.010240 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.011141 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.014598 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.024322 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011423 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.014132 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.010618 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.019458 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.010066 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.024593 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012645 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.012282 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010978 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009986 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.014407 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.011111 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.013844 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.009705 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.010240 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.011141 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.014598 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.024322 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.011423 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.014132 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.010618 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.019458 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.010066 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.024593 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012645 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.012282 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017548 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033498 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.042654 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.024515 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.042093 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.029487 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.023946 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.012817 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016686 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015199 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011630 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013186 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.024101 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.015994 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.021925 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.013632 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.012623 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.008999 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.028459 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.026840 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033665 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.019137 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.032322 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.022632 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.017886 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009427 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012550 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011459 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.009255 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.026840 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021012 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018436 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.012547 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.016456 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.010038 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009280 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.033665 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.018436 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.019137 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.012547 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.032322 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.016456 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.022632 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.010038 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.017886 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009280 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009427 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012550 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011459 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009255 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017548 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033498 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.042654 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.024515 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.042093 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.029487 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.023946 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012817 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016686 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015199 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011630 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013186 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.024101 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.015994 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.021925 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.013632 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.012623 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.008999 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011822 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011822 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011822 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.008916
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2578306877 7.0159299048
2 0.2950375197 8.0283793060
3 0.3003597629 8.1732049089
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.035070856722442
@@ 1 2 -106.997864024705379
@@ 1 3 -106.992541781568676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3636 %
Double Excitation Contribution (+/-): 0.4802 % / 1.1563 %
||T1||/||T2|| : 7.7529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.818043 |
| 1 1 | 2 2 | 58 | | 0.438733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005208 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.006205 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006423 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006563 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005934 |
| 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005168 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007671 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006850 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.010705 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.005699 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.006930 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.009807 |
| 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | -0.005258 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007405 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007822 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.008219 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.010454 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.013104 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.006726 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.021448 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.007166 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.013697 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007755 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.017685 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.023428 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005291 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.011862 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006679 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.005332 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.007069 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.011315 |
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.007493 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.009440 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.012584 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006428 |
| 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005632 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.006036 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008351 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009653 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011655 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013634 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.018374 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.021557 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.010963 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.012841 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.019094 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023137 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.012198 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.014777 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010571 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.012541 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005551 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006418 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007835 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009980 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006032 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006627 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005886 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007926 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.005140 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.005715 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007309 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009308 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011449 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.005641 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.006983 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.010034 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.012466 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.006260 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007715 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.005651 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.006787 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.005455 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005375 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.006036 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008351 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009653 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011655 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013634 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.018374 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.021557 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.010963 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.012841 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.019094 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023137 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.012198 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.014777 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010571 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.012541 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005551 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006418 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007835 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009980 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006032 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006627 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005886 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007926 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.005140 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.005715 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007309 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009308 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011449 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.005641 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.006983 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.010034 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.012466 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.006260 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007715 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.005651 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.006787 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.005455 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.005117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5590 %
Double Excitation Contribution (+/-): 0.5068 % / 0.9342 %
||T1||/||T2|| : 8.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.519227 |
| 2 2 | 2 1 | 114 | | -0.375513 |
| 2 2 | 3 1 | 115 | | 0.219108 |
| 3 3 | 1 1 | 144 | | 0.519227 |
| 3 3 | 2 1 | 145 | | -0.375513 |
| 3 3 | 3 1 | 146 | | 0.219108 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.004889 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006245 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.004804 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006020 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.004805 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.004985 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.006044 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006654 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.005156 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009474 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010871 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006609 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007579 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.005729 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006416 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.004915 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.005339 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007336 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008647 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005570 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006443 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009264 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010868 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006926 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007991 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005390 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.004889 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006245 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.004804 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006020 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.004805 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.004985 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006044 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.006654 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005156 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009474 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.010871 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006609 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007579 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.005729 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006416 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.004915 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.005339 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007336 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008647 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005570 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006443 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009264 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010868 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006926 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007991 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005390 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005072 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014281 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007868 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.017509 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012682 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010253 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005553 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007305 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006521 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005100 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008085 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012098 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008295 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007360 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005541 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005591 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.004929 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010920 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011394 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.014089 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.011407 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008062 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.006192 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012572 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013575 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008338 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009730 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.006617 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007727 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005539 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004920 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011394 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.011217 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011276 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006420 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007520 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009542 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.009353 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.005329 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006183 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005033 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005559 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.014089 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.011407 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011276 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006420 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009525 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005337 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006011 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008062 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006192 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007520 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005337 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012572 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013575 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009542 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009353 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006011 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008338 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009730 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005329 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006183 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006617 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007727 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005033 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005559 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005539 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004920 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005072 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014281 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007868 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017509 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.012682 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010253 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005553 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007305 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006521 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005100 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008085 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012098 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008295 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007360 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005541 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005591 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.004929 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005178 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005178 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005178 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.004802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4746 %
Double Excitation Contribution (+/-): 0.3557 % / 1.1697 %
||T1||/||T2|| : 8.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.539739 |
| 2 2 | 2 1 | 114 | | 0.372436 |
| 3 3 | 1 1 | 144 | | 0.539739 |
| 3 3 | 2 1 | 145 | | -0.372436 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005050 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.004979 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006609 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005089 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006312 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.004997 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.005406 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006035 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007028 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.005289 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.009620 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.011430 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006265 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007671 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.005780 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.006733 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.005416 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007496 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009056 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005352 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006485 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009485 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011361 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006675 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008014 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005609 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005050 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.004979 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006609 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005089 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006312 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.004997 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.005406 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006035 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007028 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005289 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009620 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011430 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006265 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007671 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.005780 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006733 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.005416 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007496 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009056 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005352 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006485 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009485 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011361 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006675 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008014 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005609 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005530 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.015280 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008371 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018428 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013272 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010728 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005800 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007622 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006804 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.005297 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008421 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012263 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008308 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007390 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005542 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005277 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.013014 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.013451 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010594 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016755 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.005665 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.009664 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012124 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015476 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008479 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010396 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.006661 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008390 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005838 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.005150 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.013451 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.012863 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005778 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012859 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008556 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008127 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011167 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.004991 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.006425 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006052 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010594 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.016755 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005778 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012859 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010251 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005895 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006481 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.005665 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009664 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008556 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005895 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.005227 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012124 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015476 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008127 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011167 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006481 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008479 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010396 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.004991 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006425 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006661 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008390 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006052 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005838 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.005150 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005530 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015280 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008371 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018428 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013272 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010728 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005800 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007622 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006804 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005297 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008421 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012263 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008308 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007390 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005542 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005277 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005389 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005331 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005331 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.004940
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438547812 6.6356261438
2 0.3212022306 8.7403573059
3 0.3230306969 8.7901124050
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.049046763204558
@@ 2 2 -106.971699313848831
@@ 2 3 -106.969870847546090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0897 %
Double Excitation Contribution : 4.9103 %
||T1||/||T2|| : 4.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.822060 |
| 1 2 | 2 1 | 64 | | 0.424972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.055100 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.058763 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.045730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3171 %
Double Excitation Contribution : 4.6829 %
||T1||/||T2|| : 4.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.746154 |
| 2 1 | 2 2 | 33 | | 0.509637 |
| 2 1 | 3 2 | 34 | | -0.243502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.008998 |
| 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.010800 |
| 2 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.008935 |
| 2 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.008983 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.014278 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012309 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.019734 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.012088 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | 5417 | -0.017625 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | 5418 | -0.008995 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | 0.020063 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | -0.026142 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.040873 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.022843 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.042451 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | -0.028194 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.022531 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.011410 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.017671 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.012401 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.014092 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | 0.017675 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | -0.024234 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.039535 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.021883 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.041558 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | -0.028000 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.022170 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.011263 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.017372 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.012342 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.013988 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.012419 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.011373 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.017781 |
| 2 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.009899 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | 5635 | -0.027149 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.018152 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022309 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029188 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014650 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | -0.015286 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.019772 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.027825 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.017784 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.029495 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | 5689 | 0.017045 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.015932 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | 5809 | 0.012829 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009453 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012660 |
| 2 1 1 1 | 1 46 1 1 | 1 46 | 6031 | -0.009286 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.010437 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.009737 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010686 |
| 1 1 2 1 | 25 1 1 1 | 87 1 | 87 | -0.009363 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.013461 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.009272 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.015817 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.017449 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.019060 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | 0.023760 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | -0.012396 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.040151 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.013316 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | 5464 | 0.023369 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | 5465 | 0.015547 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | -0.031669 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | -0.041995 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | 0.010026 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | -0.020851 |
| 1 1 2 1 | 19 42 1 1 | 81 42 | 5575 | 0.009591 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | 5581 | 0.013136 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | 0.011921 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | 0.008978 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.012822 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.009718 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | -0.012046 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.017164 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.026284 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | 0.016374 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.028425 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | 5720 | 0.017000 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.015430 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | 0.012410 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | 0.009598 |
| 1 1 2 1 | 31 44 1 1 | 93 44 | 5855 | 0.010966 |
| 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | -0.011373 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | 0.014818 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | 0.014393 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | 5863 | -0.008777 |
| 1 1 2 1 | 25 45 1 1 | 87 45 | 5983 | -0.009547 |
| 1 1 2 1 | 28 45 1 1 | 90 45 | 5986 | -0.008714 |
| 1 1 2 1 | 30 45 1 1 | 92 45 | 5988 | 0.008797 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | 0.010965 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | 0.010825 |
| 4 1 3 1 | 12 1 1 1 | 130 1 | 130 | 0.008943 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | 0.009387 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | 5483 | 0.011900 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.011998 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | 5888 | 0.012119 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | 0.012754 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.009244 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.009476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.008656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2201 %
Double Excitation Contribution : 4.7799 %
||T1||/||T2|| : 4.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.226297 |
| 1 2 | 2 1 | 64 | | 0.488163 |
| 1 2 | 3 1 | 65 | | 0.644881 |
| 1 2 | 4 1 | 66 | | -0.314331 |
| 1 2 | 7 1 | 69 | | 0.288060 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.045152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043726
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413823872 6.5683488783
2 0.3188561134 8.6765162081
3 0.3193645746 8.6903521434
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.051519157292518
@@ 2 2 -106.974045431093401
@@ 2 3 -106.973536969813765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3763 %
Double Excitation Contribution (+/-): 0.4123 % / 1.2113 %
||T1||/||T2|| : 7.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.821479 |
| 1 2 | 2 1 | 64 | | 0.443438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026852 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4248 %
Double Excitation Contribution (+/-): 0.4257 % / 1.1495 %
||T1||/||T2|| : 7.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | 0.234259 |
| 2 1 | 1 2 | 32 | | -0.698872 |
| 2 1 | 2 2 | 33 | | 0.496902 |
| 2 1 | 3 2 | 34 | | -0.242951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005090 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006702 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005786 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005401 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009244 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005369 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.005679 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005550 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008258 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.007487 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010922 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013962 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018436 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.007104 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.010198 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015906 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019610 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011230 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.013148 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008758 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010436 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005289 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.006425 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008208 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005459 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005788 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006549 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.007245 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.008317 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.009912 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.011404 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015987 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018572 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.008886 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.010301 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.016188 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019514 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011003 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.013118 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008779 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010406 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005285 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006392 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008148 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005328 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005791 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006545 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005595 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005934 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.008024 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.012924 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008558 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010747 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014167 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007195 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.007785 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008246 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012498 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.008000 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.011217 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013980 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.006845 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008243 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.006409 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007597 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006234 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006446 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005120 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.005096 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.006030 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.005314 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.006253 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.005290 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006358 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006304 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.007009 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007994 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.009061 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.010883 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005679 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.018693 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.006272 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.010871 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007302 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014818 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019682 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009805 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.006419 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | -0.005823 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005081 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006157 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005093 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005924 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.007287 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.008436 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.010971 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012904 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.006994 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.008039 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.011547 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.013937 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.006782 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008329 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.006407 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.007562 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.006075 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.005683 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006541 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005431 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.005646 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.006076 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005107 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.005589 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.005022 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.006198 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005219 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006489 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.007841 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.008193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.005020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4212 %
Double Excitation Contribution (+/-): 0.4003 % / 1.1785 %
||T1||/||T2|| : 7.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.245426 |
| 1 2 | 2 1 | 64 | | 0.457862 |
| 1 2 | 3 1 | 65 | | 0.611238 |
| 1 2 | 4 1 | 66 | | -0.318373 |
| 1 2 | 7 1 | 69 | | 0.309400 |
| 2 1 | 1 2 | 32 | | 0.265890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.005082 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007206 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.006209 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.007621 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.006082 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007074 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.006160 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.007435 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005120 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.005116 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005459 |
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.005093 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.005374 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.005177 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.008684 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.008951 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.005973 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.005140 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.005260 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.005359 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.010037 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.005269 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.007346 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.009381 |
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.005655 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005080 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.007530 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.005736 |
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.007233 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.015802 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012180 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.006538 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.008283 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008102 |
| 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | -0.005864 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006209 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.007226 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.008408 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.009748 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013936 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.016402 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007312 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008659 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013845 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016641 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.010414 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.012476 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007465 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009206 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.005046 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.006255 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | -0.005086 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | 0.006205 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.006541 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.009529 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.006224 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.010843 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.007367 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.006334 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.005149 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.008376 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.009506 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.008184 |
| 2 1 1 1 | 28 34 1 2 | 28 90 | (-) 11954 | 0.005553 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.005066 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.007960 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | -0.005668 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.007928 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.005541 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.007095 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.006837 |
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.005654 |
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.005189 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.005958 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.008374 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.007734 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.010626 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.005553 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.007089 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.005618 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.007489 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.005058 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.006367 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.006541 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.006045 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.006764 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.006266 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.008778 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.014478 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007907 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.015540 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.012042 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.008904 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | -0.006032 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.006199 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.005310 |
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.005288 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.005469 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.006531 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.007612 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.013168 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.006999 |
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.006353 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010207 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.012798 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.006250 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.005542 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.005293 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.006001 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.008449 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.006912 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.008984 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.005787 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006791 |
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | -0.006052 |
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.005967 |
| 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | -0.005675 |
| 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | -0.005363 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.005909 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.006980 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.009641 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.012353 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.005990 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.009887 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.012444 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.008032 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.009706 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.005329 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.006814 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008605 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.011987 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.020143 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.011054 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.021282 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.006592 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.005316 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.006710 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.008252 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.011037 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.005286 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.005102 |
| 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | -0.006056 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.006056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.005026
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438547812 6.6356261438
2 0.3212022306 8.7403573059
3 0.3230306969 8.7901124050
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.049046763204572
@@ 3 2 -106.971699313848831
@@ 3 3 -106.969870847546119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0897 %
Double Excitation Contribution : 4.9103 %
||T1||/||T2|| : 4.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.822060 |
| 1 3 | 2 1 | 80 | | 0.424972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.045730 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.055100 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.058763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3171 %
Double Excitation Contribution : 4.6829 %
||T1||/||T2|| : 4.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.746154 |
| 3 1 | 2 2 | 33 | | 0.509637 |
| 3 1 | 3 2 | 34 | | -0.243502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.008983 |
| 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.010825 |
| 3 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.008943 |
| 3 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.008998 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.014278 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012309 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.019734 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.012088 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | 5417 | -0.017625 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | 5418 | -0.008995 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | 0.017675 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | -0.024234 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.039535 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.021883 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.041558 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | -0.028000 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.022170 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.011263 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.017372 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.012342 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.013988 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | 0.020063 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | -0.026142 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.040873 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.022843 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.042451 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | -0.028194 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.022531 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.011410 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.017671 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.012401 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.014092 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.012419 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.011373 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.017781 |
| 3 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.009899 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | 5635 | -0.027149 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.018152 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022309 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029188 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014650 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | -0.012046 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.017164 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.026284 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.016374 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.028425 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | 5689 | 0.017000 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.015430 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | 5809 | 0.012829 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009453 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012660 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.009737 |
| 3 1 1 1 | 1 46 2 1 | 32 46 | 6062 | -0.009286 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.010437 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.013461 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.012410 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.009598 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010686 |
| 1 1 3 1 | 9 1 1 1 | 87 1 | 87 | -0.009363 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | 0.010800 |
| 1 1 3 1 | 52 1 1 1 | 130 1 | 130 | 0.008935 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.009272 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.015817 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.017449 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.019060 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | 0.023760 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | -0.012396 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.040151 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.013316 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | 5464 | 0.023369 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | 5465 | 0.015547 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | -0.031669 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | -0.041995 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | 0.010026 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | -0.020851 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | 0.009387 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | 5483 | 0.011900 |
| 1 1 3 1 | 3 42 1 1 | 81 42 | 5575 | 0.009591 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | 5581 | 0.013136 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | 0.011921 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | 0.008978 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.011998 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | -0.015286 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.019772 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.027825 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.017784 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.029495 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | 5720 | 0.017045 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.015932 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | 0.012822 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | 0.009718 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | 5857 | 0.012119 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | 0.012754 |
| 1 1 3 1 | 46 44 1 1 | 124 44 | 5886 | 0.010966 |
| 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | -0.011373 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | 0.014818 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | 0.014393 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | 5894 | -0.008777 |
| 1 1 3 1 | 9 45 1 1 | 87 45 | 5983 | -0.009547 |
| 1 1 3 1 | 12 45 1 1 | 90 45 | 5986 | -0.008714 |
| 1 1 3 1 | 14 45 1 1 | 92 45 | 5988 | 0.008797 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | 0.010965 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.009244 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.009476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.008656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2201 %
Double Excitation Contribution : 4.7799 %
||T1||/||T2|| : 4.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.226297 |
| 1 3 | 2 1 | 80 | | 0.488163 |
| 1 3 | 3 1 | 81 | | 0.644881 |
| 1 3 | 4 1 | 82 | | -0.314331 |
| 1 3 | 7 1 | 85 | | 0.288060 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.045152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043726
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413823872 6.5683488783
2 0.3188561134 8.6765162081
3 0.3193645746 8.6903521434
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.051519157292532
@@ 3 2 -106.974045431093415
@@ 3 3 -106.973536969813779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3763 %
Double Excitation Contribution (+/-): 0.4123 % / 1.2113 %
||T1||/||T2|| : 7.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.821479 |
| 1 3 | 2 1 | 80 | | 0.443438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026852 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4248 %
Double Excitation Contribution (+/-): 0.4257 % / 1.1495 %
||T1||/||T2|| : 7.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | 0.234259 |
| 3 1 | 1 2 | 32 | | -0.698872 |
| 3 1 | 2 2 | 33 | | 0.496902 |
| 3 1 | 3 2 | 34 | | -0.242951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005107 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006702 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005786 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005401 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009244 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005369 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.005679 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005550 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008258 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.008317 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.011404 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018572 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.010301 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019514 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.013118 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010406 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005285 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008148 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005791 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006545 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.007487 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010922 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013962 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018436 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.007104 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.010198 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015906 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019610 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011230 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.013148 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008758 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010436 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005289 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006425 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008208 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005459 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005788 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006549 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005595 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005934 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.008024 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.012924 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008558 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010747 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014167 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007195 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005924 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.008436 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012904 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.008039 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013937 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008329 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007562 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006234 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006446 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005120 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.005096 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.006030 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006304 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006075 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005090 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.007009 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007994 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.009061 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.010883 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005679 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.018693 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.006272 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.010871 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007302 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014818 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019682 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009805 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.005589 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.006419 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | -0.005823 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.007785 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008246 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012498 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.008000 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.011217 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.013980 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.006845 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008243 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.006409 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.007597 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005081 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.006157 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.006198 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006489 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.005683 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006541 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005431 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.005646 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.006076 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.006253 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006358 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.007841 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.008193 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.016188 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011003 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008779 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.006392 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005328 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005093 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.007287 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.010971 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.006994 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.011547 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.006782 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.006407 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.007245 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.009912 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015987 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.008886 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.005022 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005219 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.005290 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.005314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.005020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4212 %
Double Excitation Contribution (+/-): 0.4003 % / 1.1785 %
||T1||/||T2|| : 7.8954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.245426 |
| 1 3 | 2 1 | 80 | | 0.457862 |
| 1 3 | 3 1 | 81 | | 0.611238 |
| 1 3 | 4 1 | 82 | | -0.318373 |
| 1 3 | 7 1 | 85 | | 0.309400 |
| 3 1 | 1 2 | 32 | | 0.265890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007074 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.007435 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.005082 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007206 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.006209 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.007621 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005120 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005058 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.006541 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.006764 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.005177 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.008684 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.008951 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.005973 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.005140 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.005260 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.005359 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.010037 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.005269 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.007346 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.009381 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.005310 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.006980 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.012353 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.005990 |
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.007233 |
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.005288 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.005469 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.006531 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.007612 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.013168 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.006999 |
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.006353 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010207 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.012798 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.015802 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012180 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.006538 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.008283 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008102 |
| 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | -0.005864 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.005293 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.008449 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.008984 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.005787 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.006541 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.009529 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.006224 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.010843 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.007367 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.006334 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.005149 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.008376 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.009506 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.008184 |
| 3 1 1 1 | 29 55 1 2 | 29 111 | (-) 14769 | 0.005553 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.012444 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.009706 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.006814 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.006250 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006791 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.007089 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.005618 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.007489 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.005116 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.005459 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.006056 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.005093 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.005374 |
| 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | -0.005675 |
| 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | -0.005363 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.006266 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.008778 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.014478 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007907 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.015540 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.012042 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.008904 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | -0.006032 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.006199 |
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.005655 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005080 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.007530 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.005736 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.007226 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.009748 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.016402 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008659 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016641 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.012476 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009206 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.006255 |
| 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | 0.006205 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008605 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.011987 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.020143 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.011054 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.021282 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.005542 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.006592 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.005316 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.006710 |
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | -0.006052 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.007960 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.007928 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.007095 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.006837 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.005958 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.008374 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.008252 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.011037 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.005286 |
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.005654 |
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.005967 |
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.005189 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.007734 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.010626 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.005553 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.005102 |
| 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | 0.006056 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.006160 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.006082 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.006367 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.009641 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.006045 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.009887 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013845 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.006912 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | 0.005668 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.005329 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007465 |
| 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | 0.005086 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006209 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013936 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.006001 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.005066 |
| 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.005046 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.005909 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.008408 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007312 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.008032 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.010414 |
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.005541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.005026
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033624686 8.2549126891
2 0.3046333232 8.2894944011
3 0.3772076002 10.2643409358
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.989539075804615
@@ 4 2 -106.988268221234577
@@ 4 3 -106.915693944251856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0315 %
Double Excitation Contribution : 4.9685 %
||T1||/||T2|| : 4.3734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.542301 |
| 2 3 | 2 1 | 65 | | -0.361507 |
| 3 2 | 1 1 | 33 | | 0.542300 |
| 3 2 | 2 1 | 34 | | -0.361507 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010830 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010773 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010773 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010830 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010157 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009144 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022740 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011227 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012516 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016428 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024434 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.015043 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009195 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012847 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012495 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013276 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010222 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012670 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017202 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022933 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.036654 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020780 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038366 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.026840 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021867 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011708 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015245 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013672 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010512 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025746 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016392 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014825 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010625 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011347 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014511 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020251 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.012983 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011260 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010489 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.009487 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.009977 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.010841 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014026 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022873 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.013437 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009541 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018121 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014915 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019383 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030119 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016965 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030488 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.020784 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016761 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011836 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010369 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.010123 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014731 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.010400 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012476 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015426 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020790 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012199 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011617 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.009487 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.009977 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.010841 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014026 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022873 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017202 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022933 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.036654 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020780 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038366 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026840 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021867 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011708 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015245 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013672 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.010512 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.010123 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.014731 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.010400 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012476 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015426 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016428 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.024434 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.015043 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025746 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.016392 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014825 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010625 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.013437 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009541 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018121 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022740 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011227 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011347 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011260 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010489 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010157 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009144 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013276 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.010222 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012671 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014915 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019383 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.030119 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016965 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030488 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.020784 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016761 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011836 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010369 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014511 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020251 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.012983 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020790 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.012199 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011617 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012516 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009195 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012847 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.008916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2573 %
Double Excitation Contribution : 4.7427 %
||T1||/||T2|| : 4.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.544749 |
| 2 3 | 2 1 | 65 | | 0.360347 |
| 3 2 | 1 1 | 33 | | 0.544749 |
| 3 2 | 2 1 | 34 | | -0.360347 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010898 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010898 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010898 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010898 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010178 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009151 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022850 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011282 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008875 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014041 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023071 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.014228 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010584 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011618 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013322 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010254 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012723 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014761 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021356 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.035922 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020275 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038198 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.026883 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021824 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011698 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015225 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013689 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010505 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025208 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016223 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014597 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010474 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011014 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014041 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.019875 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.012670 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010584 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010219 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.009525 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010018 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.010909 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014088 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022986 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.013498 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009597 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018211 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014761 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019217 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030027 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016909 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030563 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.020919 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016830 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.008841 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011909 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010440 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.010100 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014700 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.010386 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012456 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015397 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020630 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012227 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011551 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.009525 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010018 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.010909 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.014088 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.022986 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014761 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.021357 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035922 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.020275 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038198 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.026883 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021824 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011698 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015225 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013689 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.010505 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.010100 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.014700 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.010386 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012456 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015397 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.014041 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023071 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.014228 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025208 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016223 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014597 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010474 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013498 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009597 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018211 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022850 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011282 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011014 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.010584 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010219 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010178 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009151 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013322 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010254 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012723 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014761 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019217 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.030027 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.016909 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030563 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020919 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016830 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.008841 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011909 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010440 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.014041 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019875 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.012670 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020630 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.012227 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011551 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.008875 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.010584 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.008711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1963 %
Double Excitation Contribution : 4.8037 %
||T1||/||T2|| : 4.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.404578 |
| 2 3 | 2 1 | 65 | | 0.521422 |
| 3 2 | 1 1 | 33 | | 0.404632 |
| 3 2 | 2 1 | 34 | | 0.521493 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010406 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.010374 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.010373 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010404 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016849 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.009721 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.008817 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.012699 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.009972 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012239 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013833 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023049 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034623 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020677 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012026 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.008771 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.013421 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.009221 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009770 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.010170 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.009638 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012727 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.014666 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027252 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.013787 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028361 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021583 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016104 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.010978 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010984 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.036886 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.025372 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.021204 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011363 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014830 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013027 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.010209 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010920 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019917 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.028138 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017239 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.011036 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.009388 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.009680 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.017638 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008943 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.013251 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010900 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.011201 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022122 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.010287 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.022071 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017204 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012074 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009245 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.009597 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010071 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.013747 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.021927 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.013490 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.017768 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.022171 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.011054 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.029304 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.019425 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.016371 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.011586 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009852 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.009772 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.009386 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.009679 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.017635 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012726 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.014663 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027248 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.013786 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.028357 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021580 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016102 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010976 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010982 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009244 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.009596 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010070 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013745 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021924 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013489 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.017765 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.022168 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023046 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034618 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.020674 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.036881 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.025369 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.021201 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011362 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014828 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013026 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.010207 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008942 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.013249 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016847 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.009720 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.008816 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.012697 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.009970 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.011053 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010918 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.009220 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009769 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.011035 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.010169 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.009637 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010899 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.011200 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022119 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.010286 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.022068 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017201 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012073 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012238 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019914 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028134 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017236 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.029300 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.019422 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.016369 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.011585 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009851 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013831 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.009771 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012024 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.008770 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.013419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.008767
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3003584251 8.1731685074
2 0.3042414702 8.2788315390
3 0.3764365694 10.2433601208
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.992543119298873
@@ 4 2 -106.988660074217393
@@ 4 3 -106.916464975039901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4746 %
Double Excitation Contribution (+/-): 0.3557 % / 1.1697 %
||T1||/||T2|| : 8.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539735 |
| 2 3 | 2 1 | 65 | | -0.372441 |
| 3 2 | 1 1 | 33 | | 0.539733 |
| 3 2 | 2 1 | 34 | | -0.372440 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005331 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005389 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005389 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005331 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005050 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009486 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011361 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005608 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007070 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011801 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007213 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005728 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006504 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.004980 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006609 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005089 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006312 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007229 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010473 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017698 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010000 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018930 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013345 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010838 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005818 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007585 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006801 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005249 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013019 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008454 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007559 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005467 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005792 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005779 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009480 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006073 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005253 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.004997 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005406 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006035 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007027 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009620 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011430 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.005780 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.006733 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007496 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009056 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005783 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008506 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010594 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014340 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005665 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008035 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012125 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014973 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008479 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010322 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006661 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008279 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005873 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005152 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005289 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006265 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007672 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.005417 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005351 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006485 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006674 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008015 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008127 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010413 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.004990 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006281 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005884 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.004997 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.005406 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006035 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007027 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009620 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011430 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007229 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010473 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017698 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010000 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018930 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013345 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010838 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005818 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007585 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006801 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005249 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.005289 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006265 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007672 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.005417 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005351 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006485 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006674 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008015 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007070 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011801 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007213 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013019 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008454 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007559 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005467 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.005780 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.006733 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007496 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009056 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009486 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011361 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005608 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010594 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005779 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005253 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.005665 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008479 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.004990 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006661 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005050 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.004980 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006609 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005089 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006312 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005783 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008506 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014340 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008035 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014973 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010322 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008280 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005873 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005152 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005792 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009480 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.006073 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010413 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006281 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.005884 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005727 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006504 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012125 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.004940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.3678 % / 1.2300 %
||T1||/||T2|| : 7.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.552619 |
| 2 3 | 2 1 | 65 | | 0.366500 |
| 3 2 | 1 1 | 33 | | 0.552622 |
| 3 2 | 2 1 | 34 | | -0.366499 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005484 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005484 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005484 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005484 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005179 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009677 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011595 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005723 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006213 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008142 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012257 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007499 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006307 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006317 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005101 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006763 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005209 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006453 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008674 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011578 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018586 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010534 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019531 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013700 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011149 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005977 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007788 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006981 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005383 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013017 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008346 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007510 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005416 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005913 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005944 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009466 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006129 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005102 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005529 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006162 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007168 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009825 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011673 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.005887 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.006858 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007645 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009244 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006023 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008835 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011178 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014793 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005980 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008276 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012721 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015325 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008791 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010533 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006938 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008451 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005975 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005255 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005185 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006127 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007506 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.005304 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005232 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006350 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006526 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007841 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008355 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010263 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006102 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005780 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005102 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.005529 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006162 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007168 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.009825 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.011673 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008674 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011578 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018586 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.010534 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019531 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013700 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011149 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005977 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007788 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006981 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005383 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.005185 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006127 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007506 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.005304 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005232 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006350 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006526 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007841 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008142 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012257 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007499 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013017 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008346 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007510 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005416 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.005887 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.006858 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007645 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009243 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009677 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011595 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005723 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011177 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005944 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.005980 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008791 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006938 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005179 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005101 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006763 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005209 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006453 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006023 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008835 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014793 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008276 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015325 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010533 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008450 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005975 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005255 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005913 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009466 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.006129 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010263 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006102 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005780 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006214 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006307 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006317 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012720 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.005056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3760 %
Double Excitation Contribution (+/-): 0.4112 % / 1.2129 %
||T1||/||T2|| : 7.7831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.426049 |
| 2 3 | 2 1 | 65 | | 0.516029 |
| 3 2 | 1 1 | 33 | | 0.426278 |
| 3 2 | 2 1 | 34 | | 0.516354 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005111 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | 0.005154 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | -0.005150 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005108 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007403 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008860 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.006294 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.006067 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008228 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009568 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016996 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009467 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005967 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006634 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005349 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005713 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009046 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014439 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.007823 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015063 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011317 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008533 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.005801 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005775 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018074 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.012591 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010412 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005601 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007320 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006439 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007184 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007581 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011135 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.013780 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007629 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.005405 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.007964 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009257 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005781 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006971 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011319 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007536 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010596 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011752 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006827 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006100 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010139 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011782 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007637 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009002 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005264 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006427 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005742 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006847 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009072 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010899 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005708 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006708 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007255 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008826 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.009148 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011011 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | -0.005489 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011508 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014298 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007905 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009662 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006384 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008015 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005703 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.007960 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009252 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005710 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009042 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014431 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.007820 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015056 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011311 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008529 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005798 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005772 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005739 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006842 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009066 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010892 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005704 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006704 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007250 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008820 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.009142 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011004 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009561 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016986 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009461 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018063 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012584 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010406 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005598 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007316 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006435 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005778 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006968 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007399 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008855 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.006290 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | -0.005485 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011312 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007179 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010590 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011127 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006823 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.005402 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007633 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007900 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005261 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006380 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005346 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007532 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011746 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006097 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011775 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008997 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006424 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.006063 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007576 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013772 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007624 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014289 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009656 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008010 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005700 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008225 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005963 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006631 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010133 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.005097
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2929015444458969
Iter. 1: Coupled cluster CC3 energy : -107.3040331983521440
Iter. 2: Coupled cluster CC3 energy : -107.3033685819050049
Iter. 3: Coupled cluster CC3 energy : -107.3034780744448113
Iter. 4: Coupled cluster CC3 energy : -107.3035613762615412
Iter. 5: Coupled cluster CC3 energy : -107.3035712431013735
Iter. 6: Coupled cluster CC3 energy : -107.3035624299891140
Iter. 7: Coupled cluster CC3 energy : -107.3035629330151579
Iter. 8: Coupled cluster CC3 energy : -107.3035638910000529
Iter. 9: Coupled cluster CC3 energy : -107.3035636313194345
Iter. 10: Coupled cluster CC3 energy : -107.3035637110244664
Iter. 11: Coupled cluster CC3 energy : -107.3035637334963184
Iter. 12: Coupled cluster CC3 energy : -107.3035637059813325
Iter. 13: Coupled cluster CC3 energy : -107.3035637058766554
CC3 energy converged to within 0.10D-07 is -107.303563705877
Final 2-norm of the CC vector function: 1.58235127D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.2929015444
Total CC3 energy: -107.3035637059
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.318556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2557836931 6.9602283483
2 0.3017443899 8.2108825271
3 0.3134487437 8.5293741958
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.047780012750763
@@ 1 2 -107.001819315963914
@@ 1 3 -106.990114962145640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5771 %
Double Excitation Contribution : 9.4229 %
||T1||/||T2|| : 3.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.801336 |
| 1 1 | 2 2 | 58 | | 0.414753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062691 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.078948 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.067663 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.078948 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.067663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4943 %
Double Excitation Contribution : 8.5057 %
||T1||/||T2|| : 3.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.531590 |
| 2 2 | 2 1 | 114 | | -0.356274 |
| 3 3 | 1 1 | 144 | | -0.531590 |
| 3 3 | 2 1 | 145 | | 0.356274 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.063280 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0090 %
Double Excitation Contribution : 9.9910 %
||T1||/||T2|| : 3.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.573555 |
| 2 2 | 2 1 | 114 | | -0.317388 |
| 3 3 | 1 1 | 144 | | 0.573555 |
| 3 3 | 2 1 | 145 | | -0.317388 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.066058 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.066058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063217
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255801 6.960691
2 0.301751 8.211067
3 0.313469 8.529914
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.990095111344274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6001 %
Double Excitation Contribution : 9.3999 %
||T1||/||T2|| : 3.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.801443 |
| 1 1 | 2 2 | 58 | | 0.414790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062625 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.078790 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.067595 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.078790 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.067595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.190368
Printed all double excitations greater than 0.061319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5094 %
Double Excitation Contribution : 8.4906 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.531679 |
| 2 2 | 2 1 | 114 | | -0.356240 |
| 3 3 | 1 1 | 144 | | -0.531679 |
| 3 3 | 2 1 | 145 | | 0.356240 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.063204 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0332 %
Double Excitation Contribution : 9.9668 %
||T1||/||T2|| : 3.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.573646 |
| 2 2 | 2 1 | 114 | | -0.317405 |
| 3 3 | 1 1 | 144 | | 0.573646 |
| 3 3 | 2 1 | 145 | | -0.317405 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065961 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.065961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.189772
Printed all double excitations greater than 0.063140
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255841 6.961778
2 0.301765 8.211449
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.001798503244842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6518 %
Double Excitation Contribution : 9.3482 %
||T1||/||T2|| : 3.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.801683 |
| 1 1 | 2 2 | 58 | | 0.414896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062480 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.078432 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.067439 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.078432 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.190422
Printed all double excitations greater than 0.061150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5427 %
Double Excitation Contribution : 8.4573 %
||T1||/||T2|| : 3.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.531823 |
| 2 2 | 2 1 | 114 | | -0.356254 |
| 3 3 | 1 1 | 144 | | -0.531823 |
| 3 3 | 2 1 | 145 | | 0.356254 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.063026 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058163
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256005 6.966251
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256005 6.966256
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.047558500246780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8431 %
Double Excitation Contribution : 9.1569 %
||T1||/||T2|| : 3.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.802415 |
| 1 1 | 2 2 | 58 | | 0.415477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.061949 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.077083 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066836 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.077083 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.190623
Printed all double excitations greater than 0.060521
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.300360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2538751743 6.9082949100
2 0.2952156959 8.0332277257
3 0.2996190443 8.1530489318
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.049688531549663
@@ 1 2 -107.008348009985028
@@ 1 3 -107.003944661548161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3468 %
Double Excitation Contribution (+/-): 1.3024 % / 2.3508 %
||T1||/||T2|| : 5.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.814622 |
| 1 1 | 2 2 | 58 | | 0.431379 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039802 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2566 %
Double Excitation Contribution (+/-): 1.1631 % / 1.5803 %
||T1||/||T2|| : 5.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.520969 |
| 2 2 | 2 1 | 114 | | -0.373427 |
| 2 2 | 3 1 | 115 | | 0.210761 |
| 3 3 | 1 1 | 144 | | 0.520969 |
| 3 3 | 2 1 | 145 | | -0.373427 |
| 3 3 | 3 1 | 146 | | 0.210761 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007285 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007287 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.007943 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008275 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008124 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008690 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008076 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008467 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010165 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010597 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007506 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007829 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014883 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016257 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009908 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010874 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008073 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008688 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006719 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007043 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009818 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011201 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007224 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008110 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011309 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012932 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008307 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009343 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007285 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007287 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007943 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008275 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008124 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008690 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008076 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008467 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010165 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010597 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007506 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007829 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014883 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016257 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009908 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010874 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008073 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008688 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.006719 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007043 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009818 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011201 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007224 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008110 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011309 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012932 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008307 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009343 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008652 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022570 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012206 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023392 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015110 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012200 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007867 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012498 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006810 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015842 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009675 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008655 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006736 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023711 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023405 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007874 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025896 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020128 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014862 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010700 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018805 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019600 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010431 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012093 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008459 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009611 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023405 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007874 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021522 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.019586 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011024 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012844 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013643 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.013193 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007488 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006822 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025896 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020128 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.019586 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011024 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014212 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008286 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007399 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014862 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010700 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012844 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008286 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007151 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018805 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019600 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013643 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.013193 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007399 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010431 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012093 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008459 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009611 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006822 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008652 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022570 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012206 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023392 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015110 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012200 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007867 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012498 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006810 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015842 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009675 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008655 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.006625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0958 %
Double Excitation Contribution (+/-): 0.7266 % / 2.1775 %
||T1||/||T2|| : 5.7822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.537907 |
| 2 2 | 2 1 | 114 | | 0.369852 |
| 3 3 | 1 1 | 144 | | 0.537907 |
| 3 3 | 2 1 | 145 | | -0.369852 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007674 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.008069 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.008644 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008383 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008998 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.008201 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009096 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.010247 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.011141 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007141 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008033 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015180 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017006 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009560 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011018 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008154 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009090 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007167 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010025 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011676 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007000 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008178 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011530 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013466 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008033 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009401 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007674 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008069 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008644 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008383 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008998 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008201 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009096 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010247 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011141 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007141 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008033 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015180 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017006 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009560 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011018 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008154 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009090 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007167 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010025 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011676 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007000 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008178 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011530 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013466 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008033 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009401 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009331 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023957 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012899 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024489 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.015730 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012705 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008174 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012963 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006984 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016078 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009704 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008707 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.025883 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007996 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025457 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019845 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028656 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010410 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.016559 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018326 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021909 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.010783 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.012629 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008506 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010338 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007996 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025457 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022927 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010554 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020967 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.013736 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012034 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015257 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007488 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007334 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019845 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028656 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010554 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020967 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.014521 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008689 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007702 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010410 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016559 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.013736 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008689 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007432 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018326 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021909 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012034 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015257 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007702 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010783 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012629 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008506 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010338 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007334 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009331 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023957 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012899 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024489 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015730 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012705 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008174 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012963 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006984 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016078 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009704 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.006817
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253866 6.908043
2 0.295211 8.033089
3 0.299612 8.152848
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 -107.003952028495121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3468 %
Double Excitation Contribution (+/-): 1.3024 % / 2.3507 %
||T1||/||T2|| : 5.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.814620 |
| 1 1 | 2 2 | 58 | | 0.431381 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039802 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution (+/-): 1.1626 % / 1.5801 %
||T1||/||T2|| : 5.9548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.520976 |
| 2 2 | 2 1 | 114 | | -0.373423 |
| 2 2 | 3 1 | 115 | | 0.210784 |
| 3 3 | 1 1 | 144 | | 0.520976 |
| 3 3 | 2 1 | 145 | | -0.373423 |
| 3 3 | 3 1 | 146 | | 0.210784 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007284 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007286 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.007941 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008272 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008125 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008690 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008076 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008466 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010163 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010594 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007505 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007827 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014882 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016254 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009907 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010872 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008072 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008686 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006718 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007041 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009818 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011201 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007222 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008109 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011309 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012932 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008307 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009342 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007284 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007286 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007941 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008272 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008125 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008690 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008076 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008466 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010163 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010594 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007505 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007827 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014882 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016254 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009907 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010872 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008072 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008686 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.006718 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007041 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009818 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011201 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007222 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008109 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011309 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012932 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008307 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009342 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008648 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022566 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012206 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023390 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015109 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012201 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007870 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012493 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006806 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015841 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009675 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008654 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006737 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023707 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023400 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007874 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025891 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020124 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014857 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010699 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018799 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019599 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010429 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012092 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008457 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009612 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023400 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007874 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021515 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.019581 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011021 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012839 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013638 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.013192 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007488 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006822 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025891 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020124 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.019581 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011021 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014210 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008283 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007397 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014857 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010699 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012839 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008283 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007149 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018799 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019599 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013638 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.013192 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007397 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010429 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012092 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008457 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009612 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006822 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008648 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022566 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012206 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023390 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015109 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012201 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007870 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012493 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006806 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015841 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009675 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008654 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.006624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0958 %
Double Excitation Contribution (+/-): 0.7266 % / 2.1775 %
||T1||/||T2|| : 5.7822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.537907 |
| 2 2 | 2 1 | 114 | | 0.369852 |
| 3 3 | 1 1 | 144 | | 0.537907 |
| 3 3 | 2 1 | 145 | | -0.369852 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007674 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.008069 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.008644 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008383 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008998 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.008201 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009096 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.010247 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.011141 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007141 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008033 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015180 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017006 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009560 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011018 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008154 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009090 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007167 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010025 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011676 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007000 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008178 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011530 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013466 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008033 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009401 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007674 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008069 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008644 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008383 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008998 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008201 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009096 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010247 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011141 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007141 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008033 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015180 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017006 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009560 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011018 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008154 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009090 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007167 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010025 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011676 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007000 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008178 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011530 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013466 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008033 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009401 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009331 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023957 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012899 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024489 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.015730 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012705 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008174 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012963 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006984 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016078 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009704 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008707 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.025883 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007996 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025457 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019845 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028656 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010410 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.016559 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018326 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021909 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.010783 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.012629 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008506 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010338 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007996 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025457 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022927 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010554 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020967 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.013736 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012034 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015257 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007488 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007334 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019845 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028656 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010554 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020967 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.014521 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008689 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007702 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010410 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016559 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.013736 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008689 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007432 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018326 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021909 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012034 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015257 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007702 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010783 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012629 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008506 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010338 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007334 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009331 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023957 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012899 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024489 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015730 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012705 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008174 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012963 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006984 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016078 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009704 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.006817
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253900 6.908968
2 0.295217 8.033269
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.008346484052652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3569 %
Double Excitation Contribution (+/-): 1.2983 % / 2.3448 %
||T1||/||T2|| : 5.1429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.814676 |
| 1 1 | 2 2 | 58 | | 0.431375 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039725 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2620 %
Double Excitation Contribution (+/-): 1.1601 % / 1.5779 %
||T1||/||T2|| : 5.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.521008 |
| 2 2 | 2 1 | 114 | | -0.373413 |
| 2 2 | 3 1 | 115 | | 0.210786 |
| 3 3 | 1 1 | 144 | | 0.521008 |
| 3 3 | 2 1 | 145 | | -0.373413 |
| 3 3 | 3 1 | 146 | | 0.210786 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007282 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007272 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.007927 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008259 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008111 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008677 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008064 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008454 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010151 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010581 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007497 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007819 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014867 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016239 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009898 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010864 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008066 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008680 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006714 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007037 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009812 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011194 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007219 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008105 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011304 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012928 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008304 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009339 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007282 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007272 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007927 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008259 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008111 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008677 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008064 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008454 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010151 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010581 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007497 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007819 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014867 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016239 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009898 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010864 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008066 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008680 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.006714 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007037 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009812 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011194 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007219 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008105 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011304 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012928 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008304 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009339 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008637 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022536 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012192 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023376 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015104 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012197 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007869 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012479 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006801 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015831 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009672 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008651 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006735 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023658 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023358 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007860 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025853 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020094 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014837 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010685 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018784 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019584 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010425 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012087 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008453 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009608 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023358 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007860 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021482 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.019557 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011006 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012824 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013628 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.013182 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007485 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006819 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025853 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020094 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.019557 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011006 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014200 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008276 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007394 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014837 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010685 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012824 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008276 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007142 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018784 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019584 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013628 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.013182 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007394 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010425 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012087 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007485 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008453 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009608 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006819 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008637 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022536 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012192 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023376 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015104 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012197 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007869 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012479 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006801 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015831 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009672 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008651 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.006619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254010 6.911951
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254011 6.911988
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.049552824417930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4376 %
Double Excitation Contribution (+/-): 1.2614 % / 2.3011 %
||T1||/||T2|| : 5.2030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.814894 |
| 1 1 | 2 2 | 58 | | 0.431604 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039103 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037749
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.323031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405794284 6.5464992604
2 0.3181349805 8.6568931852
3 0.3211597517 8.7392013974
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.062984277431610
@@ 2 2 -106.985428725371037
@@ 2 3 -106.982403954135677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6260 %
Double Excitation Contribution : 9.3740 %
||T1||/||T2|| : 3.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.801742 |
| 1 2 | 2 1 | 64 | | 0.414550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.086878 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.077688 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077687 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.190395
Printed all double excitations greater than 0.061234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2106 %
Double Excitation Contribution : 8.7894 %
||T1||/||T2|| : 3.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.742274 |
| 2 1 | 2 2 | 33 | | 0.508936 |
| 2 1 | 3 2 | 34 | | -0.236199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.072111 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061573 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.071071 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2289 %
Double Excitation Contribution : 8.7711 %
||T1||/||T2|| : 3.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.218463 |
| 1 2 | 2 1 | 64 | | 0.488918 |
| 1 2 | 3 1 | 65 | | 0.643273 |
| 1 2 | 4 1 | 66 | | -0.321618 |
| 1 2 | 7 1 | 69 | | 0.286502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.060946 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.068277 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.060151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059232
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240586 6.546681
2 0.318139 8.657011
3 0.321162 8.739261
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.982401761150541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6334 %
Double Excitation Contribution : 9.3666 %
||T1||/||T2|| : 3.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.801774 |
| 1 2 | 2 1 | 64 | | 0.414578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.086833 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.077665 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077640 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2172 %
Double Excitation Contribution : 8.7828 %
||T1||/||T2|| : 3.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.742318 |
| 2 1 | 2 2 | 33 | | 0.508921 |
| 2 1 | 3 2 | 34 | | -0.236206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.072070 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061552 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.071030 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2353 %
Double Excitation Contribution : 8.7647 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.218493 |
| 1 2 | 2 1 | 64 | | 0.488925 |
| 1 2 | 3 1 | 65 | | 0.643280 |
| 1 2 | 4 1 | 66 | | -0.321623 |
| 1 2 | 7 1 | 69 | | 0.286519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.060909 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.068240 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.060131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191034
Printed all double excitations greater than 0.059210
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240594 6.546903
2 0.318147 8.657209
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.985417129226505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6458 %
Double Excitation Contribution : 9.3542 %
||T1||/||T2|| : 3.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.801835 |
| 1 2 | 2 1 | 64 | | 0.414602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.086753 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.077629 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077555 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2281 %
Double Excitation Contribution : 8.7719 %
||T1||/||T2|| : 3.2249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.742384 |
| 2 1 | 2 2 | 33 | | 0.508925 |
| 2 1 | 3 2 | 34 | | -0.236224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.071997 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061520 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.070956 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191027
Printed all double excitations greater than 0.059235
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240770 6.551690
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240770 6.551692
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.062793438485031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9314 %
Double Excitation Contribution : 9.0686 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.803084 |
| 1 2 | 2 1 | 64 | | 0.415290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.084927 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076803 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.075438 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.064798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.319365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2390471443 6.5048036879
2 0.3165007155 8.6124225710
3 0.3181349175 8.6568914716
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.064516561576269
@@ 2 2 -106.987062990420952
@@ 2 3 -106.985428788344024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6170 %
Double Excitation Contribution (+/-): 0.9886 % / 2.3943 %
||T1||/||T2|| : 5.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.816996 |
| 1 2 | 2 1 | 64 | | 0.436193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043393 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.039131 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7654 %
Double Excitation Contribution (+/-): 1.0124 % / 2.2222 %
||T1||/||T2|| : 5.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.750968 |
| 2 1 | 2 2 | 33 | | 0.529048 |
| 2 1 | 3 2 | 34 | | -0.252454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017887 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011274 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.023775 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028925 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035636 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.014733 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019478 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.026459 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030782 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.015221 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017471 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012197 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013964 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007827 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009809 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017801 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018656 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023056 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024289 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.033178 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035849 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018350 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019608 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026797 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030649 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014998 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017446 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012203 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013909 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007628 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009708 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011355 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016078 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.016216 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023332 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008203 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014209 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017996 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021290 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009057 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010578 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008764 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010030 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 |
| 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | 0.007342 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008654 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007759 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.013276 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014583 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015269 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.017847 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.009335 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.028550 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.009018 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.015309 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009542 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019803 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.024565 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010369 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.007959 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007385 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011798 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012492 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015800 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016740 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.021758 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.023772 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013396 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014264 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018467 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021177 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008882 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.010689 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008761 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009938 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007239 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008848 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008691 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.009031 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008521 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009689 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007376 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.007194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8567 %
Double Excitation Contribution (+/-): 0.9171 % / 2.2263 %
||T1||/||T2|| : 5.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.253769 |
| 1 2 | 2 1 | 64 | | 0.485341 |
| 1 2 | 3 1 | 65 | | 0.639801 |
| 1 2 | 4 1 | 66 | | -0.343146 |
| 1 2 | 7 1 | 69 | | 0.319001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008427 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007491 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009774 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.014776 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008398 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.012757 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.007335 |
| 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | 0.007138 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.008052 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.009409 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.008870 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.015699 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.007274 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.010010 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.011716 |
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.007640 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009215 |
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.007868 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.019687 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.015139 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007602 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.009219 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008345 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.014648 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.015527 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.018786 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.020001 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.027739 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.030274 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.014554 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.015960 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.022071 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.025116 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.013924 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.016205 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.010014 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.011964 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.007092 |
| 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.008024 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.011363 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015999 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.010023 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015395 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.009297 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.008085 |
| 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.007690 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.009457 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008849 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.012903 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007316 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.012386 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009881 |
| 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007712 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.009143 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.013085 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | -0.008172 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.010822 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.007116 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008799 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.007449 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.012504 |
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.007349 |
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.007279 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.008461 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.011820 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.009882 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.013634 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007211 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | 0.007190 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009059 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009265 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.013083 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.012762 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007404 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.007796 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.009972 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.010607 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.011769 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.015832 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.024117 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.013101 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.021804 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.015209 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.011136 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.010084 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.011368 |
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.010172 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.010673 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.011828 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.012868 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.020782 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.009978 |
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.008656 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.013879 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.015947 |
| 1 1 2 1 | 49 29 1 2 | 111 85 | (+) 11367 | -0.008054 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.012082 |
| 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.007930 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.009666 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.010453 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012293 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015432 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | -0.008146 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | 0.008837 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011150 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013548 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.007541 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.009135 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.008270 |
| 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.007608 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009536 |
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.008941 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.013223 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.014357 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.019284 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.022625 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.009960 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.011152 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.015757 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.018705 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.010894 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.012765 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.007161 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.008842 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.016459 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.021813 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.033457 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018268 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.029754 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.010281 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.007317 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008522 |
| 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007746 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.013723 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.018520 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.008796 |
| 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.007092
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239033 6.504410
2 0.316487 8.612050
3 0.318121 8.656526
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.985442225603109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6170 %
Double Excitation Contribution (+/-): 0.9886 % / 2.3943 %
||T1||/||T2|| : 5.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.816998 |
| 1 2 | 2 1 | 64 | | 0.436189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043393 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.039131 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7654 %
Double Excitation Contribution (+/-): 1.0124 % / 2.2222 %
||T1||/||T2|| : 5.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.750969 |
| 2 1 | 2 2 | 33 | | 0.529049 |
| 2 1 | 3 2 | 34 | | -0.252454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017887 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011274 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.023775 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028925 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035636 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.014733 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019478 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.026459 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030782 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.015221 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017471 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012197 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013964 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007827 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009809 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017801 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018656 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023056 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024289 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.033178 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035849 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018350 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019608 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026797 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030650 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014998 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017446 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012203 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013909 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007628 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009708 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011355 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016079 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.016216 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023332 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008203 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014209 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017996 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021290 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009057 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010578 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008764 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010030 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 |
| 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | 0.007342 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008654 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007759 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.013276 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014583 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015269 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.017847 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.009335 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.028550 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.009018 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.015309 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009542 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019803 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.024565 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010369 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.007959 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007385 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011798 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012492 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015800 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016740 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.021758 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.023772 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013396 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014264 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018468 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021177 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008882 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.010689 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008761 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009938 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007239 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008848 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008691 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.009031 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008521 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009689 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007376 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.007194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8567 %
Double Excitation Contribution (+/-): 0.9171 % / 2.2263 %
||T1||/||T2|| : 5.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.253762 |
| 1 2 | 2 1 | 64 | | 0.485347 |
| 1 2 | 3 1 | 65 | | 0.639801 |
| 1 2 | 4 1 | 66 | | -0.343149 |
| 1 2 | 7 1 | 69 | | 0.319003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008427 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007491 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009774 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.014775 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008398 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.012757 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.007335 |
| 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | 0.007138 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.008052 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.009409 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.008870 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.015700 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.007274 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.010010 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.011716 |
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.007640 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009215 |
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.007868 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.019687 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.015139 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007602 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.009219 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008345 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.014648 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.015527 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.018786 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.020001 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.027739 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.030274 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.014554 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.015960 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.022071 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.025116 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.013924 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.016205 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.010014 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.011964 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.007092 |
| 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.008024 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.011364 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015999 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.010023 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015395 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.009297 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.008085 |
| 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.007690 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.009457 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008849 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.012903 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007316 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.012386 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009881 |
| 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007712 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.009143 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.013085 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | -0.008172 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.010823 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.007116 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008799 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.007449 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.012504 |
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.007349 |
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.007279 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.008461 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.011820 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.009883 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.013634 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007211 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | 0.007190 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009058 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009265 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.013083 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.012761 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007403 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.007796 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.009972 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.010606 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.011769 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.015832 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.024117 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.013101 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.021805 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.015210 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.011137 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.010084 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.011369 |
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.010172 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.010673 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.011828 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.012868 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.020782 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.009978 |
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.008657 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.013879 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.015947 |
| 1 1 2 1 | 49 29 1 2 | 111 85 | (+) 11367 | -0.008054 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.012082 |
| 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.007930 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.009666 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.010453 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012293 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015432 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | -0.008146 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | 0.008837 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011150 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013548 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.007541 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.009135 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.008270 |
| 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.007608 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009536 |
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.008941 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.013223 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.014357 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.019285 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.022626 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.009960 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.011152 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.015757 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.018705 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.010894 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.012765 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.007161 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.008842 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.016459 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.021813 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.033457 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018268 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.029754 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.010281 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.007317 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008522 |
| 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007746 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.013723 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.018520 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.008796 |
| 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.007092
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239059 6.505126
2 0.316512 8.612722
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.987052003504971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution (+/-): 0.9871 % / 2.3912 %
||T1||/||T2|| : 5.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.817024 |
| 1 2 | 2 1 | 64 | | 0.436203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043355 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.039112 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7697 %
Double Excitation Contribution (+/-): 1.0109 % / 2.2195 %
||T1||/||T2|| : 5.4732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.751002 |
| 2 1 | 2 2 | 33 | | 0.529055 |
| 2 1 | 3 2 | 34 | | -0.252446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009286 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007680 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011692 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017861 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011259 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.023746 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028890 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035599 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.014720 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019461 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.026443 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030765 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.015216 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017465 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012195 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013961 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007827 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009808 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017775 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018630 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023027 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024260 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.033139 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035812 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018334 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019591 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026781 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030634 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014992 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017441 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012201 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013906 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007628 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009708 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009674 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009537 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012708 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019074 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011810 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014042 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017434 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011341 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016062 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.016200 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023311 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008197 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014197 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017987 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021280 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009056 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010575 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008762 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010028 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008283 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007462 |
| 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | 0.007338 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008644 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007749 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.013264 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014566 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015254 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.017833 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.009329 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.028533 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.009013 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.015303 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009539 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019796 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.024559 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010368 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.007957 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007384 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011784 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012478 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015783 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016724 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.021737 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.023752 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013384 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014253 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018457 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021168 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008879 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.010687 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008759 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009936 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007240 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008845 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008688 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.009022 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008516 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009685 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007373 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.007189
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239184 6.508522
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239185 6.508559
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 -107.064378539745050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7428 %
Double Excitation Contribution (+/-): 0.9445 % / 2.3126 %
||T1||/||T2|| : 5.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.817350 |
| 1 2 | 2 1 | 64 | | 0.436651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.042374 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038647 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.038386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036095
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.323031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405794284 6.5464992604
2 0.3181349805 8.6568931852
3 0.3211597517 8.7392013974
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.062984277431610
@@ 3 2 -106.985428725371037
@@ 3 3 -106.982403954135691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6260 %
Double Excitation Contribution : 9.3740 %
||T1||/||T2|| : 3.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.801742 |
| 1 3 | 2 1 | 80 | | 0.414550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077687 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065798 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.086878 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.077688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.190395
Printed all double excitations greater than 0.061234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2106 %
Double Excitation Contribution : 8.7894 %
||T1||/||T2|| : 3.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.742274 |
| 3 1 | 2 2 | 33 | | 0.508936 |
| 3 1 | 3 2 | 34 | | -0.236199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.071071 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060664 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.072111 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2289 %
Double Excitation Contribution : 8.7711 %
||T1||/||T2|| : 3.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.218463 |
| 1 3 | 2 1 | 80 | | 0.488918 |
| 1 3 | 3 1 | 81 | | 0.643273 |
| 1 3 | 4 1 | 82 | | -0.321618 |
| 1 3 | 7 1 | 85 | | 0.286502 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.060946 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.068277 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.060151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059232
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240586 6.546681
2 0.318139 8.657011
3 0.321162 8.739261
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.982401761150541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6334 %
Double Excitation Contribution : 9.3666 %
||T1||/||T2|| : 3.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.801774 |
| 1 3 | 2 1 | 80 | | 0.414578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077640 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065777 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.086833 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.077665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2172 %
Double Excitation Contribution : 8.7828 %
||T1||/||T2|| : 3.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.742318 |
| 3 1 | 2 2 | 33 | | 0.508921 |
| 3 1 | 3 2 | 34 | | -0.236206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.071030 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060643 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.072070 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2353 %
Double Excitation Contribution : 8.7647 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.218493 |
| 1 3 | 2 1 | 80 | | 0.488925 |
| 1 3 | 3 1 | 81 | | 0.643280 |
| 1 3 | 4 1 | 82 | | -0.321623 |
| 1 3 | 7 1 | 85 | | 0.286519 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.060909 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.068240 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.060131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191034
Printed all double excitations greater than 0.059210
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240594 6.546903
2 0.318147 8.657209
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.985417129226505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6458 %
Double Excitation Contribution : 9.3542 %
||T1||/||T2|| : 3.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.801835 |
| 1 3 | 2 1 | 80 | | 0.414602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077555 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065739 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.086753 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.077629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2281 %
Double Excitation Contribution : 8.7719 %
||T1||/||T2|| : 3.2249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.742384 |
| 3 1 | 2 2 | 33 | | 0.508925 |
| 3 1 | 3 2 | 34 | | -0.236224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.070956 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060611 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.071997 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191027
Printed all double excitations greater than 0.059235
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240770 6.551690
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240770 6.551692
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.062793438485031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9314 %
Double Excitation Contribution : 9.0686 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.803084 |
| 1 3 | 2 1 | 80 | | 0.415290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.075438 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.064798 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.084927 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.319365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2390471443 6.5048036879
2 0.3165007155 8.6124225710
3 0.3181349175 8.6568914716
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.064516561576269
@@ 3 2 -106.987062990420952
@@ 3 3 -106.985428788344024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6170 %
Double Excitation Contribution (+/-): 0.9886 % / 2.3943 %
||T1||/||T2|| : 5.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.816996 |
| 1 3 | 2 1 | 80 | | 0.436193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039524 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043393 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.039131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7654 %
Double Excitation Contribution (+/-): 1.0124 % / 2.2222 %
||T1||/||T2|| : 5.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.750968 |
| 3 1 | 2 2 | 33 | | 0.529048 |
| 3 1 | 3 2 | 34 | | -0.252454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018656 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024289 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035849 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019608 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030649 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017446 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013909 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009708 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017887 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011274 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.023775 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028925 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035636 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014733 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019478 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026459 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030782 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.015221 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017471 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012197 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013964 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007827 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009809 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012492 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016740 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023772 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014264 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021177 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010689 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009938 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | 0.007342 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007239 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008654 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007759 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.013276 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014583 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015269 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.017847 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.009335 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.028550 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.009018 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.015309 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009542 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019803 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.024565 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010369 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.007959 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.009031 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011355 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016078 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.016216 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.023332 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008203 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014209 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017996 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021290 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009057 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.010578 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008764 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010030 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007385 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009689 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008734 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008848 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008691 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.026797 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014998 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012203 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007628 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011798 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015800 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.021758 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013396 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018467 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008882 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008761 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017801 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023056 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.033178 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.018350 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008521 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.007194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8567 %
Double Excitation Contribution (+/-): 0.9171 % / 2.2263 %
||T1||/||T2|| : 5.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.253769 |
| 1 3 | 2 1 | 80 | | 0.485341 |
| 1 3 | 3 1 | 81 | | 0.639801 |
| 1 3 | 4 1 | 82 | | -0.343146 |
| 1 3 | 7 1 | 85 | | 0.319001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009265 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.012762 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.007796 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.010607 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007491 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009774 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.014776 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008398 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.012757 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.007335 |
| 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | 0.007138 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.008052 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.009409 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.008870 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.015699 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.007274 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.010010 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.011716 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.011368 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.014357 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.022625 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.011152 |
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.007868 |
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.010172 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.010673 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.011828 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.012868 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.020782 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.009978 |
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.008656 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.013879 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.015947 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.019687 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.015139 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007602 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.009219 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008345 |
| 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.007930 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.010453 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015432 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | 0.008837 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013548 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.007541 |
| 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.008024 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.011363 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015999 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.010023 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015395 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.009297 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.008085 |
| 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.007690 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.009457 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008849 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.012903 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007316 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.012386 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009881 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.018705 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.012765 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.008842 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.009135 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.008270 |
| 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.007608 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009536 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008427 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.011769 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.015832 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.024117 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.013101 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.021804 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.015209 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.011136 |
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.007640 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009215 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.015527 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.020001 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.030274 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.015960 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.025116 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.016205 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.011964 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.007092 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.016459 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.021813 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.033457 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018268 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.029754 |
| 1 1 3 1 | 3 50 1 2 | 81 106 | (+) 14151 | -0.008054 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.012082 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.010281 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.007317 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008522 |
| 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007712 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.013085 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.010822 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008799 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.007449 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.012504 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.008461 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.011820 |
| 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007746 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.013723 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.018520 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.008796 |
| 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007356 |
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.007349 |
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.008941 |
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.007279 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.009882 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.013634 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007211 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.013083 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.019284 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.009972 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.015757 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.022071 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011150 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | 0.008172 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.007161 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.010014 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | -0.007190 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.010084 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.014648 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.027739 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012293 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.009143 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009059 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.013223 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.018786 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.009666 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007404 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.009960 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.014554 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | 0.008146 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.010894 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.013924 |
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.007116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.007092
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239033 6.504410
2 0.316487 8.612050
3 0.318121 8.656526
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.985442225603109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6170 %
Double Excitation Contribution (+/-): 0.9886 % / 2.3943 %
||T1||/||T2|| : 5.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.816998 |
| 1 3 | 2 1 | 80 | | 0.436189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039524 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043393 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.039131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7654 %
Double Excitation Contribution (+/-): 1.0124 % / 2.2222 %
||T1||/||T2|| : 5.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.750969 |
| 3 1 | 2 2 | 33 | | 0.529049 |
| 3 1 | 3 2 | 34 | | -0.252454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018656 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024289 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035849 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019608 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030650 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017446 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013909 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009708 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017887 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011274 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.023775 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028925 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035636 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014733 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019478 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026459 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030782 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.015221 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017471 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012197 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013964 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007827 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009809 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012492 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016740 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023772 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014264 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021177 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010689 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009938 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | 0.007342 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007239 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008654 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007759 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.013276 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014583 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015269 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.017847 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.009335 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.028550 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.009018 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.015309 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009542 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019803 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.024565 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010369 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.007959 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.009031 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011355 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016079 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.016216 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.023332 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008203 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014209 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017996 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021290 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009057 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.010578 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008764 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010030 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007385 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009689 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008734 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008848 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008691 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.026797 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014998 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012203 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007628 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011798 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015800 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.021758 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013396 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018468 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008882 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008761 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017801 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023056 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.033178 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.018350 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008521 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.007194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8567 %
Double Excitation Contribution (+/-): 0.9171 % / 2.2263 %
||T1||/||T2|| : 5.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.253762 |
| 1 3 | 2 1 | 80 | | 0.485347 |
| 1 3 | 3 1 | 81 | | 0.639801 |
| 1 3 | 4 1 | 82 | | -0.343149 |
| 1 3 | 7 1 | 85 | | 0.319003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009265 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.012761 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.007796 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.010606 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007491 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009774 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.014775 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008398 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.012757 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.007335 |
| 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | 0.007138 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.008052 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.009409 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.008870 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.015700 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.007274 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.010010 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.011716 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.011369 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.014357 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.022626 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.011152 |
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.007868 |
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.010172 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.010673 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.011828 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.012868 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.020782 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.009978 |
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.008657 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.013879 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.015947 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.019687 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.015139 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007602 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.009219 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008345 |
| 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.007930 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.010453 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015432 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | 0.008837 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013548 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.007541 |
| 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.008024 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.011364 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015999 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.010023 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015395 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.009297 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.008085 |
| 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.007690 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.009457 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008849 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.012903 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007316 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.012386 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009881 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.018705 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.012765 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.008842 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.009135 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.008270 |
| 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.007608 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009536 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008427 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.011769 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.015832 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.024117 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.013101 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.021805 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.015210 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.011137 |
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.007640 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009215 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.015527 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.020001 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.030274 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.015960 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.025116 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.016205 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.011964 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.007092 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.016459 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.021813 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.033457 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018268 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.029754 |
| 1 1 3 1 | 3 50 1 2 | 81 106 | (+) 14151 | -0.008054 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.012082 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.010281 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.007317 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008522 |
| 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007712 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.013085 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.010823 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008799 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.007449 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.012504 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.008461 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.011820 |
| 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007746 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.013723 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.018520 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.008796 |
| 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007356 |
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.007349 |
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.008941 |
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.007279 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.009883 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.013634 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007211 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.013083 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.019285 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.009972 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.015757 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.022071 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011150 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | 0.008172 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.007161 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.010014 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | -0.007190 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.010084 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.014648 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.027739 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012293 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.009143 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009058 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.013223 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.018786 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.009666 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007403 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.009960 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.014554 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | 0.008146 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.010894 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.013924 |
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.007116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.007092
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239059 6.505126
2 0.316512 8.612722
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.987052003504971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution (+/-): 0.9871 % / 2.3912 %
||T1||/||T2|| : 5.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.817024 |
| 1 3 | 2 1 | 80 | | 0.436203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039484 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043355 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.039112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7697 %
Double Excitation Contribution (+/-): 1.0109 % / 2.2195 %
||T1||/||T2|| : 5.4732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.751002 |
| 3 1 | 2 2 | 33 | | 0.529055 |
| 3 1 | 3 2 | 34 | | -0.252446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009286 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007680 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011692 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018630 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024260 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035812 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019591 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030634 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017441 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013906 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009708 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017861 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011259 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.023746 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028890 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035599 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014720 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019461 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026443 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030765 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.015216 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017465 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012195 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013961 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007827 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009808 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009674 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009537 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012708 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019074 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011810 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014042 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017434 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012478 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016724 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023752 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014253 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021168 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010687 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009936 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008283 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007462 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | 0.007338 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007240 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008644 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007749 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.013264 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014566 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015254 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.017833 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.009329 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.028533 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.009013 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.015303 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009539 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019796 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.024559 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010368 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.007957 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.009022 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011341 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016062 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.016200 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.023311 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008197 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014197 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017987 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021280 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009056 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.010575 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008762 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010028 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007384 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009685 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008732 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008845 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008688 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.026781 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014992 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012201 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007628 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011784 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015783 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.021737 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013384 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018457 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008879 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008759 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017775 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023027 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.033139 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.018334 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008516 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.007189
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239184 6.508522
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239185 6.508559
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 -107.064378539745064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7428 %
Double Excitation Contribution (+/-): 0.9445 % / 2.3126 %
||T1||/||T2|| : 5.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.817350 |
| 1 3 | 2 1 | 80 | | 0.436651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.038386 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.042374 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036095
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.377208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3016665076 8.2087632425
2 0.3030083906 8.2452777361
3 0.3750316415 10.2051300891
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.001897198241792
@@ 4 2 -107.000555315251674
@@ 4 3 -106.928532064328053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9932 %
Double Excitation Contribution : 9.0068 %
||T1||/||T2|| : 3.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.530285 |
| 2 3 | 2 1 | 65 | | -0.355129 |
| 3 2 | 1 1 | 33 | | 0.530285 |
| 3 2 | 2 1 | 34 | | -0.355129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012820 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026674 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019042 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025260 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036488 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021942 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016325 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014579 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015230 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012897 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028680 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037834 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056695 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031880 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050326 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031182 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025493 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012768 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015982 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013072 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.033266 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018767 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017242 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018871 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024241 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033066 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020372 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015004 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012713 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017550 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018308 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018517 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022439 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034174 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018110 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012163 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023242 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027781 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035693 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051614 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028797 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043171 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025190 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020465 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012722 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015650 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021482 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013879 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015820 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018109 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028748 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014459 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014104 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017550 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018308 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018517 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.022439 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034174 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028680 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037834 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.056695 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031880 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050326 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031182 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025493 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012768 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015982 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013072 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015650 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021482 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013879 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015820 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018109 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025260 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036488 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021942 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.033266 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018767 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017242 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.018110 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012163 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023242 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026674 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018871 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015004 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012713 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012820 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015230 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012897 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027781 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035693 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.051614 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028797 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043171 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025190 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020465 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012722 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024241 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033066 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020372 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028748 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014459 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014104 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019042 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016325 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190781
Printed all double excitations greater than 0.012005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1737 %
Double Excitation Contribution : 8.8263 %
||T1||/||T2|| : 3.2140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.532984 |
| 2 3 | 2 1 | 65 | | 0.353720 |
| 3 2 | 1 1 | 33 | | 0.532983 |
| 3 2 | 2 1 | 34 | | -0.353720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012866 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026790 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017178 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023939 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035460 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021419 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014435 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013667 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015292 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012952 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027867 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037286 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056463 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031713 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050336 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031275 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025515 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012781 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015990 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013101 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032765 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018571 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017032 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018655 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023939 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032814 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020152 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014435 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012462 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017624 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018384 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018613 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022533 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034335 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018181 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012233 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023347 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027867 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035808 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051842 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028912 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043402 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025376 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020579 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012798 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015561 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021365 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013813 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015745 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018021 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028618 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014491 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014044 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.017624 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.018384 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018613 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022533 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.034335 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027867 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037286 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.056463 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031713 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050336 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031275 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025515 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012781 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015990 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013101 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015561 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021365 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013813 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015745 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018021 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023939 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035460 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021419 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032765 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018572 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017032 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.018181 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012233 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023347 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026790 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018655 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014436 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012462 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012866 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015292 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012952 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027867 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035808 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.051842 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.028912 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043402 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.025376 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020579 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012798 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023939 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032814 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.020152 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028618 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014491 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014044 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017178 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014436 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.190970
Printed all double excitations greater than 0.011884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9576 %
Double Excitation Contribution : 9.0424 %
||T1||/||T2|| : 3.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.394190 |
| 2 3 | 2 1 | 65 | | 0.509993 |
| 3 2 | 1 1 | 33 | | 0.394242 |
| 3 2 | 2 1 | 34 | | 0.510061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019687 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012199 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.014520 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012464 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.025798 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036380 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.053203 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030824 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.017874 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012071 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.017095 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013933 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.015775 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021958 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027639 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043605 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.022742 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037769 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.025383 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018810 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047992 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.029307 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024609 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012382 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015561 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012447 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.023495 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034778 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.047904 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.028140 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014872 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.012730 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014169 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.016266 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015914 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026855 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017112 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021367 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024980 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039818 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019645 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032036 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021208 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014809 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016693 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.017118 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016868 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021610 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.032241 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.018026 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022564 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.025899 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041056 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.023352 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.019846 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012465 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013825 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012728 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014167 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016264 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015911 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026852 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021956 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027636 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043599 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.022739 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037764 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025379 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018808 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016691 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017115 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016866 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021607 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.032237 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.018023 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022561 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.025896 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036375 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.053196 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030820 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047986 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.029303 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024606 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012381 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015559 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012445 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017110 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019685 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012198 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.014518 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.023492 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013932 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.015773 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014870 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021364 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024977 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039813 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.019642 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032032 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021205 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014807 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012462 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034773 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.047897 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.028136 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041051 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.023349 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.019843 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012463 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.025795 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013823 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.017872 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012069 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.017092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.012028
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301673 8.208930
2 0.303012 8.245386
3 0.375038 10.205301
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.928525801543785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0006 %
Double Excitation Contribution : 8.9994 %
||T1||/||T2|| : 3.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.530309 |
| 2 3 | 2 1 | 65 | | -0.355141 |
| 3 2 | 1 1 | 33 | | 0.530309 |
| 3 2 | 2 1 | 34 | | -0.355141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012816 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026669 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019032 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025247 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036470 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021932 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016320 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014576 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015227 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012896 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028658 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037808 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056661 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031863 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050311 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031176 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025488 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012766 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015980 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013071 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.033257 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018764 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017239 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018858 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024225 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033048 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020360 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014998 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012710 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017537 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018294 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018502 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022426 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034158 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018103 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012160 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023235 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027757 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035665 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051580 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028779 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043156 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025185 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020462 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012720 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015643 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021473 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013875 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015816 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018106 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028739 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014457 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014102 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017537 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018294 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018502 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.022426 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034158 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028658 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037808 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.056661 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031863 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050311 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031176 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025488 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012766 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015980 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013071 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015643 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021473 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013875 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015816 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018106 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025247 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036470 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021932 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.033257 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018764 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017239 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.018103 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012160 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023235 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026669 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018858 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014998 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012710 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012816 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015227 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012896 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027757 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035665 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.051580 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028779 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043156 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025185 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020462 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012720 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024225 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033048 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020360 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028739 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014457 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014102 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019032 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016320 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.012000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1812 %
Double Excitation Contribution : 8.8188 %
||T1||/||T2|| : 3.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.533021 |
| 2 3 | 2 1 | 65 | | 0.353720 |
| 3 2 | 1 1 | 33 | | 0.533021 |
| 3 2 | 2 1 | 34 | | -0.353720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012862 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026787 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017164 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023921 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035439 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021406 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014432 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013665 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015289 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012950 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027843 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037259 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056430 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031697 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050319 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031268 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025512 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012781 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015991 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013103 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032753 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018567 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017027 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018642 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023921 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032793 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020139 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014432 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012460 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017610 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018372 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018600 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022520 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034320 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018175 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012230 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023341 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027843 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035781 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051808 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028896 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043387 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025370 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020575 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012798 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015553 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021355 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013808 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015739 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018017 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028606 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014486 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014040 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.017610 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.018372 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018600 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022520 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.034320 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027843 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037259 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.056430 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031697 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050319 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031268 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025512 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012781 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015991 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013103 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015553 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021355 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013808 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015739 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018017 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023921 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035439 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021406 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032753 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018567 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017027 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.018175 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012230 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023341 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026787 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018642 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014432 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012460 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012862 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015289 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012950 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027843 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035781 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.051808 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.028896 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043387 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.025370 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020575 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012798 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023921 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032793 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.020139 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028606 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014486 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014040 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017164 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014432 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.011879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9658 %
Double Excitation Contribution : 9.0342 %
||T1||/||T2|| : 3.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.394209 |
| 2 3 | 2 1 | 65 | | 0.510013 |
| 3 2 | 1 1 | 33 | | 0.394260 |
| 3 2 | 2 1 | 34 | | 0.510081 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019683 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012196 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.014517 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012463 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.025778 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036357 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.053173 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030809 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.017866 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012067 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.017091 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013927 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.015768 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021938 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027615 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043575 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.022728 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037756 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.025377 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018807 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047978 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.029302 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024605 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012381 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015559 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012446 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.023473 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034752 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.047872 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.028123 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014868 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.012718 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014158 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.016254 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015903 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026841 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017106 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021346 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024956 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039787 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019632 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032023 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021202 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014805 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016681 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.017105 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016856 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021598 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.032226 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.018020 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022558 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.025895 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041042 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.023348 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.019843 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012464 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013820 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012716 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014156 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016252 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015900 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026838 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021935 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027611 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043569 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.022725 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037751 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025373 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018805 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016679 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017103 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016853 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021596 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.032222 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.018017 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022555 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.025891 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036353 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.053166 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030805 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047972 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.029298 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024601 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012379 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015557 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012444 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017104 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019680 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012195 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.014515 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.023470 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013926 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.015766 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014867 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021343 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024952 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039782 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.019629 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032019 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021199 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014804 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012461 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034748 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.047866 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.028120 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041036 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.023345 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.019840 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012462 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.025774 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013819 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.017864 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012066 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.017089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190752
Printed all double excitations greater than 0.012023
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301765 8.211447
2 0.303094 8.247617
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.000469343871558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2312 %
Double Excitation Contribution : 8.7688 %
||T1||/||T2|| : 3.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.531009 |
| 2 3 | 2 1 | 65 | | -0.355504 |
| 3 2 | 1 1 | 33 | | 0.531009 |
| 3 2 | 2 1 | 34 | | -0.355504 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012725 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026576 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018672 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024782 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035865 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021614 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016183 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014512 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015184 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012924 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027960 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036945 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.055594 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031294 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049822 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031058 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025383 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012751 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015985 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013125 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032963 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018699 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017169 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018452 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023710 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032381 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020013 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014859 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012643 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017042 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017793 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018084 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.021994 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033631 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.017923 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012073 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023060 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026952 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034679 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.050378 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028141 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042611 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025062 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020348 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012721 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015377 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021170 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013749 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015707 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018039 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028416 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014393 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014028 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017042 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017793 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018084 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.021994 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.033631 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027960 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036945 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.055594 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031294 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049822 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031058 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025383 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012751 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015985 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013125 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015377 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021170 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013749 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015707 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018039 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024782 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.035865 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021614 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032963 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018699 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017169 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.017923 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012073 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023060 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026576 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018452 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014859 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012643 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012725 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015184 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012924 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026952 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034679 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.050378 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028141 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042611 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025062 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020348 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012721 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023710 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.032381 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020013 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028416 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014393 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014028 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018672 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016183 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.011845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4180 %
Double Excitation Contribution : 8.5820 %
||T1||/||T2|| : 3.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.533739 |
| 2 3 | 2 1 | 65 | | 0.354050 |
| 3 2 | 1 1 | 33 | | 0.533739 |
| 3 2 | 2 1 | 34 | | -0.354050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012770 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026695 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016670 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023386 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.034812 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021070 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014293 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013614 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015245 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012978 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027017 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036323 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.055333 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031109 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049825 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031150 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025405 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012765 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015996 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013157 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032453 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018501 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016954 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018221 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023386 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032114 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019782 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014293 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012403 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017114 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017871 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018182 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022088 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033794 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.017995 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012145 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023166 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027017 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034772 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.050587 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028247 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042838 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025246 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020462 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012800 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015291 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021056 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013683 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015631 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017951 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028281 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014422 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013965 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.017114 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.017871 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018182 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022088 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.033794 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027017 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036323 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.055333 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031109 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049825 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031150 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025405 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012765 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015996 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013157 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015291 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021056 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013683 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015631 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017951 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023386 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034812 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021070 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032453 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018501 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016954 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.017995 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012145 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023166 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026695 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018221 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014293 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012403 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012770 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015245 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012978 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027017 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034772 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.050587 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.028247 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042838 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.025246 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020462 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012800 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023386 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032114 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.019782 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028281 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014422 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013965 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016670 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014293 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191226
Printed all double excitations greater than 0.011718
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301765 8.211434
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.001799040709273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2312 %
Double Excitation Contribution : 8.7688 %
||T1||/||T2|| : 3.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.531009 |
| 2 3 | 2 1 | 65 | | -0.355504 |
| 3 2 | 1 1 | 33 | | 0.531009 |
| 3 2 | 2 1 | 34 | | -0.355504 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012725 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026576 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018672 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024782 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035865 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021614 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016183 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014512 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015184 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012924 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027960 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036945 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.055594 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031294 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049822 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031058 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025383 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012751 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015985 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013125 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032963 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018699 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017169 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018452 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023710 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032381 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020013 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014859 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012643 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017042 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017793 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018084 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.021994 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033631 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.017923 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012073 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023060 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026952 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034679 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.050378 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028141 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042611 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025062 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020348 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012721 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015377 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021170 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013749 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015707 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018039 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028416 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014393 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014028 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017042 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017793 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018084 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.021994 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.033631 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027960 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036945 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.055594 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031294 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049822 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031058 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025383 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012751 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015985 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013125 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015377 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021170 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013749 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015707 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018039 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024782 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.035865 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021614 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032963 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018699 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017169 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.017923 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012073 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023060 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026576 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018452 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014859 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012643 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012725 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015184 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012924 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026952 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034679 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.050378 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028141 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042611 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025062 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020348 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012721 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023710 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.032381 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020013 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028416 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014393 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014028 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018672 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016183 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.011845
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.376437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995639908 8.1515508503
2 0.3028164043 8.2400535234
3 0.3744827196 10.1901931624
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.003999715033927
@@ 4 2 -107.000747301542461
@@ 4 3 -106.929080986298572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0008 %
Double Excitation Contribution (+/-): 0.7529 % / 2.2464 %
||T1||/||T2|| : 5.6870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.537853 |
| 2 3 | 2 1 | 65 | | -0.369550 |
| 3 2 | 1 1 | 33 | | 0.537854 |
| 3 2 | 2 1 | 34 | | -0.369547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011597 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013533 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008886 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012355 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018427 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011063 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008072 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007773 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007706 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013988 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018721 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028389 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015948 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025376 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015797 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012893 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008104 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017093 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009773 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008908 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007824 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011205 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010858 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016229 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010048 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008367 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008913 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008683 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009273 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008435 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009330 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010506 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011381 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015492 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017306 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008264 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009195 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010133 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011785 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012882 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008320 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017182 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020487 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025528 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010730 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014213 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018655 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021634 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010869 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012727 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008579 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010299 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007294 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008174 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009728 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011180 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007235 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007061 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008237 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008070 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009438 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012220 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014584 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007490 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007216 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008367 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008913 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008683 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009273 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008435 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009330 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010506 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011381 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015492 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017306 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013988 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018721 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028389 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015948 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025376 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015797 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012893 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008104 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007294 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008174 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009728 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011180 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007235 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007061 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008238 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008070 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009438 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012355 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018427 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011063 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017093 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009773 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008909 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008264 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009195 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010133 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011785 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011597 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013533 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008320 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007824 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020487 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010858 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010730 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010869 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008579 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007706 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012882 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017182 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025528 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014213 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021634 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012727 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010299 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011206 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016229 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010048 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014584 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007490 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007217 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008886 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008072 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007773 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018655 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.006927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution (+/-): 0.7889 % / 2.3285 %
||T1||/||T2|| : 5.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.548821 |
| 2 3 | 2 1 | 65 | | 0.364632 |
| 3 2 | 1 1 | 33 | | 0.548835 |
| 3 2 | 2 1 | 34 | | -0.364641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011829 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013802 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009726 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012889 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018712 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011208 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008269 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007510 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007873 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014824 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019557 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029342 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016489 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026068 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016176 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013213 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008292 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017100 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009694 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008871 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007817 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011232 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011161 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016155 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010062 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008576 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009124 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008899 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009494 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008634 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009562 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010751 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011632 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015851 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017694 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008430 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009375 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010343 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012029 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013237 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008822 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017649 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021449 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026185 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011241 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014569 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019491 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022116 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011248 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012972 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008928 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010499 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007251 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008102 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009633 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011058 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007152 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008136 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007960 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009306 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012578 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014447 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007316 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007127 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008576 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009124 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008898 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009494 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008634 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009562 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010751 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011631 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015851 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017693 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014823 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019557 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.029341 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016489 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026067 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016176 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013213 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008292 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007251 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008102 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009633 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011058 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007152 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008136 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007960 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009306 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012888 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018712 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011207 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017100 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009694 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008870 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008430 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009374 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010343 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012029 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011829 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013802 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008821 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007817 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021448 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011160 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011240 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011248 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008928 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007873 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013236 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017648 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026185 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014568 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022115 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012971 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010499 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011232 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016154 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010062 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014447 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007316 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007127 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009726 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008269 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007510 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019490 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.007062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6452 %
Double Excitation Contribution (+/-): 0.9870 % / 2.3678 %
||T1||/||T2|| : 5.3673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.417322 |
| 2 3 | 2 1 | 65 | | 0.515027 |
| 3 2 | 1 1 | 33 | | 0.417551 |
| 3 2 | 2 1 | 34 | | 0.515326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008939 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010428 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013662 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017333 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.026726 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015078 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009083 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008640 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.007967 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011313 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015235 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023164 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012363 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020099 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013392 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010001 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.024075 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014832 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012361 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007841 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013248 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015622 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.021338 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.023978 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013418 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.007421 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007483 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007852 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008596 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007964 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008439 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012970 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014207 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007808 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009068 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010535 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025073 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014477 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020318 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021226 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013799 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010982 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015620 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017145 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009684 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011176 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007918 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007817 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008453 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007814 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008696 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007650 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008484 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009872 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010941 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014396 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016290 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.008112 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.009111 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009736 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011401 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011161 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013090 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017453 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020476 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010065 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.011829 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008167 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009924 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007479 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007847 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008591 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007959 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008435 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012963 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014200 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011306 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015227 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023151 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012356 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020088 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013385 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009996 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007813 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008448 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007809 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008691 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007646 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008479 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009866 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010934 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014387 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016280 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.008108 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.009106 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009730 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011395 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011155 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013082 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017322 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.026710 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015069 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.024061 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014823 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012354 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007837 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007804 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009063 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008934 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010423 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025059 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013240 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020307 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.021325 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013791 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.007962 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.007417 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009679 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010059 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008162 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010529 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014469 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021214 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010976 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017136 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011170 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007913 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015613 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.023964 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013410 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020464 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.011822 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009918 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013655 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009078 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008635 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015611 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196617
Printed all double excitations greater than 0.007326
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299544 8.150999
2 0.302826 8.240305
3 0.374490 10.190404
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.929073247835987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0008 %
Double Excitation Contribution (+/-): 0.7528 % / 2.2463 %
||T1||/||T2|| : 5.6871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.537842 |
| 2 3 | 2 1 | 65 | | -0.369552 |
| 3 2 | 1 1 | 33 | | 0.537855 |
| 3 2 | 2 1 | 34 | | -0.369558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011597 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013533 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008887 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012357 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018429 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011064 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008072 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007773 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007706 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013987 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018720 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028388 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015947 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025375 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015796 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012893 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008104 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017094 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009774 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008909 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007826 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011207 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010860 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016231 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010049 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008366 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008912 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008682 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009273 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008435 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009330 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010505 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011380 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015492 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017305 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008264 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009195 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010132 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011784 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012881 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008317 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017180 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020486 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025527 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010729 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014213 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018654 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021633 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010869 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012727 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008579 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010298 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007295 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008175 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009729 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011181 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007235 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007061 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008238 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008071 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009439 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012222 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014585 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007490 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007217 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008366 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008912 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008682 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009273 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008434 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009329 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010505 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011380 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015491 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017305 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013987 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018720 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028387 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015946 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025375 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015796 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012893 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008104 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007295 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008175 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009729 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011181 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007235 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007061 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008238 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008070 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009439 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012357 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018429 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011064 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017094 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009774 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008909 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008264 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009195 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010132 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011784 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011596 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013533 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008317 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007826 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020485 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010860 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010728 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010869 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008578 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007706 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012881 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017180 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025526 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014212 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021632 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012726 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010298 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011207 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016230 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010049 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014585 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007490 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007217 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008887 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008072 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007773 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018654 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.006927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8853 %
Double Excitation Contribution (+/-): 0.7881 % / 2.3266 %
||T1||/||T2|| : 5.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.548866 |
| 2 3 | 2 1 | 65 | | 0.364605 |
| 3 2 | 1 1 | 33 | | 0.548862 |
| 3 2 | 2 1 | 34 | | -0.364602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011827 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013800 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009719 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012881 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018702 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011201 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008269 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007507 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007871 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014813 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019543 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029324 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016481 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026061 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016174 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013210 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008289 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017094 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009691 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008868 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007809 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011224 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011149 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016145 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010057 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008570 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009117 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008891 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009487 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008627 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009556 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010746 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011625 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015844 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017687 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008428 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009371 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010340 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012026 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013223 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008813 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017634 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021431 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026169 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011231 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014560 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019481 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022109 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011245 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012970 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008924 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010497 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007247 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008097 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009628 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011052 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007150 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008133 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007958 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009304 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012571 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014444 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007315 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007125 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008570 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009117 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008891 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009487 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008627 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009556 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010746 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011626 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015844 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017687 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014813 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019543 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.029324 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016481 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026062 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016174 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013210 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008289 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007247 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008097 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009628 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011053 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007150 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008133 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007958 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009304 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012881 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018702 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011201 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017094 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009691 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008868 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008428 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009372 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010340 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012026 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011827 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013800 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008813 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007810 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021431 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011150 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011231 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011245 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008924 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007872 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013223 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017634 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026169 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014560 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022110 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012970 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010497 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011224 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016145 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010057 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014444 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007316 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007126 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009719 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008270 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007507 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019481 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.007059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6485 %
Double Excitation Contribution (+/-): 0.9859 % / 2.3656 %
||T1||/||T2|| : 5.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.417345 |
| 2 3 | 2 1 | 65 | | 0.515021 |
| 3 2 | 1 1 | 33 | | 0.417573 |
| 3 2 | 2 1 | 34 | | 0.515320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008937 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010426 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007324 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013653 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017320 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.026709 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015068 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009081 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008640 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.007964 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011302 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015224 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023148 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012354 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020093 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013389 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010000 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.024066 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014828 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012358 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007841 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013237 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015609 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.021322 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.023964 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013410 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.007421 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007477 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007846 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008589 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007958 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008434 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012963 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014200 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007806 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009066 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010523 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025050 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014464 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020303 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021209 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013791 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010974 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015615 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017137 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009682 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011174 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007916 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007812 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008447 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007808 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008690 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007643 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008478 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009866 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010934 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014389 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016283 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.008110 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.009108 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009732 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011398 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011158 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013087 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017445 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020470 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010061 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.011826 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008164 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009922 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007473 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007842 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008585 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007954 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008430 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012955 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014192 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011296 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015216 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023135 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012348 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020082 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013382 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009995 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007808 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008442 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007803 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008685 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007639 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008473 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009861 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010928 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014381 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016274 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.008105 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.009102 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009727 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011391 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011152 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013079 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017309 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.026693 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015059 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.024052 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014820 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012351 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007836 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007801 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009061 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008932 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010420 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025036 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013230 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020292 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.021309 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013783 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.007960 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.007417 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009677 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010056 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008159 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010517 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014456 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021198 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010968 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017128 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011167 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007911 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015600 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.023950 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013402 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020458 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.011819 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009916 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013645 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009076 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008635 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015607 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196620
Printed all double excitations greater than 0.007323
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299621 8.153095
2 0.302907 8.242522
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.000656586154506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0929 %
Double Excitation Contribution (+/-): 0.7277 % / 2.1795 %
||T1||/||T2|| : 5.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.538066 |
| 2 3 | 2 1 | 65 | | -0.369691 |
| 3 2 | 1 1 | 33 | | 0.538067 |
| 3 2 | 2 1 | 34 | | -0.369690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011537 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013475 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008613 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012056 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018079 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010874 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007966 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007727 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007677 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013548 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018223 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.027803 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015631 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025099 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015721 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012825 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008098 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016922 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009731 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008863 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007516 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010873 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010562 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.015850 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009843 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008078 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008654 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008394 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009012 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008217 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009112 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010257 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011152 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015196 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017025 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008160 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009096 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010032 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011685 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012374 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008018 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016612 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.019880 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.024872 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010428 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013859 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018346 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021332 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010791 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012652 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008511 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010229 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007141 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008033 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009559 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011018 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007166 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006998 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008176 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008029 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009398 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012037 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014402 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007451 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007170 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008078 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008654 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008394 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009012 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008217 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009112 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010257 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011152 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015196 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017025 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013548 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018223 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027803 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015631 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025099 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015721 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012825 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008098 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007141 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008033 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009559 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011018 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007166 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006998 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008176 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008029 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009398 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012056 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018079 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010874 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016922 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009731 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008863 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008160 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009096 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010032 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011685 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011537 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013475 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008018 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007516 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019880 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010562 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010428 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010791 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008511 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007677 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012374 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016612 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024872 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013859 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021332 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012652 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010229 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010873 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015850 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009843 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014402 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007451 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007170 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008613 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007966 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007727 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018346 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.006820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9769 %
Double Excitation Contribution (+/-): 0.7621 % / 2.2610 %
||T1||/||T2|| : 5.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.549194 |
| 2 3 | 2 1 | 65 | | 0.364633 |
| 3 2 | 1 1 | 33 | | 0.549194 |
| 3 2 | 2 1 | 34 | | -0.364633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011770 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013744 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009520 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012623 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018366 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011023 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008183 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007467 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007845 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014442 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019082 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028752 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016173 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025790 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016102 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013146 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008286 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016924 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009647 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008822 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007514 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010912 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010849 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.015779 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009862 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008282 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008859 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008601 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009225 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008408 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009340 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010499 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011398 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015549 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017407 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008325 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009274 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010241 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011929 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012726 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008508 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017076 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020824 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025525 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010928 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014210 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019173 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021811 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011169 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012899 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008857 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010428 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007093 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007956 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009457 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010889 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007080 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008070 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007915 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009261 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012386 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014262 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007277 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007079 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008282 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008859 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008601 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009225 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008408 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009340 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010499 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011398 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015549 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017407 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014442 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019082 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.028752 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016173 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025790 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016102 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013146 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008286 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007093 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007956 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009457 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010889 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007080 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008070 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007915 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009261 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012623 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018366 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011023 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016924 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009647 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008822 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008325 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009274 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010241 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011929 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011770 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013744 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008508 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007514 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.020824 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010849 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010928 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011169 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008857 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007845 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012726 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017076 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.025525 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014210 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021811 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012899 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010428 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010912 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015779 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009862 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007277 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007079 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009520 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008183 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007467 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019173 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.006955
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299617 8.153003
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.003946331839387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0962 %
Double Excitation Contribution (+/-): 0.7267 % / 2.1771 %
||T1||/||T2|| : 5.7825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.538084 |
| 2 3 | 2 1 | 65 | | -0.369690 |
| 3 2 | 1 1 | 33 | | 0.538084 |
| 3 2 | 2 1 | 34 | | -0.369689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011533 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013470 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008608 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012046 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018066 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010867 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007967 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007729 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007675 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013529 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018197 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.027772 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015618 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025088 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015717 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012823 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008099 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016919 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009731 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008863 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007510 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010865 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010550 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.015841 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009838 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008068 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008644 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008386 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009001 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008205 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009100 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010247 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011142 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015183 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017011 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008155 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009091 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010027 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011680 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012357 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008005 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016593 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.019853 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.024847 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010417 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013848 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018333 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021320 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010786 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012647 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008509 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010227 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007137 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008029 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009554 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011013 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007164 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006996 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008174 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008029 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009397 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012030 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014398 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007451 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007170 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008068 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008644 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008386 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009001 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008205 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009100 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010247 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011142 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015183 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017011 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013529 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018197 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027772 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015618 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025088 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015717 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012823 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008099 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007137 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008029 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009554 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011013 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007164 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006996 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008174 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008029 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009397 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012046 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018066 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010867 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016919 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009731 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008863 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008155 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009091 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010027 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011680 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011533 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013470 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008005 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007510 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019853 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010550 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010417 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010786 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008509 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007675 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012357 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016593 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024847 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013848 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021320 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012647 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010227 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010865 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015841 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009838 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014398 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007451 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007170 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008608 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007967 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007729 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018333 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.006816
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9905779197
Total MP2 energy: -107.2981512416
Total CC2 energy: -107.3024004676
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2195305 | 5.97373 | 48181.368 | 91.76 |
| ^1A1 | 2 | 0.2701385 | 7.35084 | 59288.549 | 92.02 |
| ^1A1 | 3 | 0.2751024 | 7.48592 | 60377.998 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2184984 | 5.94564 | 47954.850 | 96.74 |
| ^3A1 | 2 | 0.2659264 | 7.23623 | 58364.109 | 97.26 |
| ^3A1 | 3 | 0.2690834 | 7.32213 | 59056.976 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2069707 | 5.63196 | 45424.822 | 91.62 |
| ^1B1 | 2 | 0.2835602 | 7.71607 | 62234.279 | 91.88 |
| ^1B1 | 3 | 0.2868306 | 7.80506 | 62952.047 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2065140 | 5.61953 | 45324.589 | 96.92 |
| ^3B1 | 2 | 0.2826754 | 7.69199 | 62040.077 | 96.88 |
| ^3B1 | 3 | 0.2847924 | 7.74960 | 62504.708 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2069707 | 5.63196 | 45424.822 | 91.62 |
| ^1B2 | 2 | 0.2835602 | 7.71607 | 62234.279 | 91.88 |
| ^1B2 | 3 | 0.2868306 | 7.80506 | 62952.047 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2065140 | 5.61953 | 45324.589 | 96.92 |
| ^3B2 | 2 | 0.2826754 | 7.69199 | 62040.077 | 96.88 |
| ^3B2 | 3 | 0.2847924 | 7.74960 | 62504.708 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2701387 | 7.35085 | 59288.584 | 91.70 |
| ^1A2 | 2 | 0.2713623 | 7.38414 | 59557.139 | 91.95 |
| ^1A2 | 3 | 0.3364695 | 9.15580 | 73846.519 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2690818 | 7.32209 | 59056.625 | 97.11 |
| ^3A2 | 2 | 0.2711311 | 7.37785 | 59506.399 | 96.98 |
| ^3A2 | 3 | 0.3361215 | 9.14633 | 73770.142 | 96.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0828700021
2 ^1A1 -107.0322619608
3 ^1A1 -107.0272980637
1 ^3A1 -107.0839020930
2 ^3A1 -107.0364740194
3 ^3A1 -107.0333170852
1 ^1B1 -107.0954297481
2 ^1B1 -107.0188402262
3 ^1B1 -107.0155698338
1 ^3B1 -107.0958864415
2 ^3B1 -107.0197250730
3 ^3B1 -107.0176080598
1 ^1B2 -107.0954297481
2 ^1B2 -107.0188402262
3 ^1B2 -107.0155698338
1 ^3B2 -107.0958864415
2 ^3B2 -107.0197250730
3 ^3B2 -107.0176080598
1 ^1A2 -107.0322617989
2 ^1A2 -107.0310381731
3 ^1A2 -106.9659309662
1 ^3A2 -107.0333186848
2 ^3A2 -107.0312693629
3 ^3A2 -106.9662789670
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.3024004676
Total CCSD energy: -107.2929015444
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2606892 | 7.09371 | 57214.659 | 95.30 |
| ^1A1 | 2 | 0.3033613 | 8.25488 | 66580.110 | 95.17 |
| ^1A1 | 3 | 0.3185556 | 8.66834 | 69914.877 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2578307 | 7.01593 | 56587.295 | 98.36 |
| ^3A1 | 2 | 0.2950375 | 8.02838 | 64753.250 | 98.56 |
| ^3A1 | 3 | 0.3003598 | 8.17320 | 65921.348 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2438548 | 6.63563 | 53519.938 | 95.09 |
| ^1B1 | 2 | 0.3212022 | 8.74036 | 70495.741 | 95.32 |
| ^1B1 | 3 | 0.3230307 | 8.79011 | 70897.042 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2413824 | 6.56835 | 52977.310 | 98.38 |
| ^3B1 | 2 | 0.3188561 | 8.67652 | 69980.827 | 98.42 |
| ^3B1 | 3 | 0.3193646 | 8.69035 | 70092.422 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2438548 | 6.63563 | 53519.938 | 95.09 |
| ^1B2 | 2 | 0.3212022 | 8.74036 | 70495.741 | 95.32 |
| ^1B2 | 3 | 0.3230307 | 8.79011 | 70897.042 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2413824 | 6.56835 | 52977.310 | 98.38 |
| ^3B2 | 2 | 0.3188561 | 8.67652 | 69980.827 | 98.42 |
| ^3B2 | 3 | 0.3193646 | 8.69035 | 70092.422 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3033625 | 8.25491 | 66580.365 | 95.03 |
| ^1A2 | 2 | 0.3046333 | 8.28949 | 66859.286 | 95.26 |
| ^1A2 | 3 | 0.3772076 | 10.26434 | 82787.498 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3003584 | 8.17317 | 65921.054 | 98.47 |
| ^3A2 | 2 | 0.3042415 | 8.27883 | 66773.284 | 98.40 |
| ^3A2 | 3 | 0.3764366 | 10.24336 | 82618.277 | 98.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0322123760
2 ^1A1 -106.9895402409
3 ^1A1 -106.9743459225
1 ^3A1 -107.0350708567
2 ^3A1 -106.9978640247
3 ^3A1 -106.9925417816
1 ^1B1 -107.0490467632
2 ^1B1 -106.9716993138
3 ^1B1 -106.9698708475
1 ^3B1 -107.0515191573
2 ^3B1 -106.9740454311
3 ^3B1 -106.9735369698
1 ^1B2 -107.0490467632
2 ^1B2 -106.9716993138
3 ^1B2 -106.9698708475
1 ^3B2 -107.0515191573
2 ^3B2 -106.9740454311
3 ^3B2 -106.9735369698
1 ^1A2 -106.9895390758
2 ^1A2 -106.9882682212
3 ^1A2 -106.9156939443
1 ^3A2 -106.9925431193
2 ^3A2 -106.9886600742
3 ^3A2 -106.9164649750
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.2929015444
Total CC3 energy: -107.3035637059
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2560052 | 6.96626 | 56186.648 | 90.84 |
| ^1A1 | 2 | 0.3017652 | 8.21145 | 66229.806 | 91.54 |
| ^1A1 | 3 | 0.3134686 | 8.52991 | 68798.404 | 90.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2540109 | 6.91199 | 55748.944 | 96.44 |
| ^3A1 | 2 | 0.2952172 | 8.03327 | 64792.690 | 97.26 |
| ^3A1 | 3 | 0.2996117 | 8.15285 | 65757.162 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2407703 | 6.55169 | 52842.965 | 90.93 |
| ^1B1 | 2 | 0.3181466 | 8.65721 | 69825.102 | 91.23 |
| ^1B1 | 3 | 0.3211619 | 8.73926 | 70486.899 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2391852 | 6.50856 | 52495.076 | 96.74 |
| ^3B1 | 2 | 0.3165117 | 8.61272 | 69466.289 | 96.77 |
| ^3B1 | 3 | 0.3181215 | 8.65653 | 69819.594 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2407703 | 6.55169 | 52842.965 | 90.93 |
| ^1B2 | 2 | 0.3181466 | 8.65721 | 69825.102 | 91.23 |
| ^1B2 | 3 | 0.3211619 | 8.73926 | 70486.899 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2391852 | 6.50856 | 52495.076 | 96.74 |
| ^3B2 | 2 | 0.3165117 | 8.61272 | 69466.289 | 96.77 |
| ^3B2 | 3 | 0.3181215 | 8.65653 | 69819.594 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3017647 | 8.21143 | 66229.688 | 91.23 |
| ^1A2 | 2 | 0.3030944 | 8.24762 | 66521.523 | 91.42 |
| ^1A2 | 3 | 0.3750379 | 10.20530 | 82311.305 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2996174 | 8.15300 | 65758.412 | 97.10 |
| ^3A2 | 2 | 0.3029071 | 8.24252 | 66480.428 | 96.98 |
| ^3A2 | 3 | 0.3744905 | 10.19040 | 82191.154 | 96.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0475585002
2 ^1A1 -107.0017985032
3 ^1A1 -106.9900951113
1 ^3A1 -107.0495528244
2 ^3A1 -107.0083464841
3 ^3A1 -107.0039520285
1 ^1B1 -107.0627934385
2 ^1B1 -106.9854171292
3 ^1B1 -106.9824017612
1 ^3B1 -107.0643785397
2 ^3B1 -106.9870520035
3 ^3B1 -106.9854422256
1 ^1B2 -107.0627934385
2 ^1B2 -106.9854171292
3 ^1B2 -106.9824017612
1 ^3B2 -107.0643785397
2 ^3B2 -106.9870520035
3 ^3B2 -106.9854422256
1 ^1A2 -107.0017990407
2 ^1A2 -107.0004693439
3 ^1A2 -106.9285258015
1 ^3A2 -107.0039463318
2 ^3A2 -107.0006565862
3 ^3A2 -106.9290732478
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24313.564 6136.912
Date and time (Linux) : Wed Jan 22 23:47:19 2020
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 45 minutes 21 seconds
Total wall time used in DALTON: 1 hour 42 minutes 19 seconds
Date and time (Linux) : Wed Jan 22 23:47:19 2020
Host name : nazare072.cluster
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