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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 22:21:35 2020
Host name : nazare078.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
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
*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 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 0.70121192 Isotope 1
3 : 0.00000000 0.00000000 -1.89878808 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 -1.8987880793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.699336 0.000000 1.000000 0.000000
IC 9.699336 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52104.50 MHz ( 1.738019 cm-1)
@ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294
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 4.22 seconds
Total CPU time used in HERMIT: 4.51 seconds
Total wall time used in HERMIT: 1.14 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
-26.383190 -2.527513 -1.585486 -0.706308 -0.180876
-0.105827
Huckel EWMO eigenvalues for symmetry : 2
-0.737886 -0.122114
Huckel EWMO eigenvalues for symmetry : 3
-0.737886 -0.122114
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:21:36 2020
Host name : nazare078.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
-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 -106.861455691 1.87D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973075
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.954053959 8.44D-01 -9.26D-02 4 1 1 0
Virial theorem: -V/T = 2.010900
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.976258284 1.06D-01 -2.22D-02 4 1 1 0
Virial theorem: -V/T = 1.996765
@ MULPOP Li 0.52; F -0.52;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.977291951 2.17D-02 -1.03D-03 4 1 1 0
Virial theorem: -V/T = 1.997685
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 5 -106.977388158 4.68D-03 -9.62D-05 4 1 1 0
Virial theorem: -V/T = 1.997715
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 6 -106.977393851 1.14D-03 -5.69D-06 4 1 1 0
Virial theorem: -V/T = 1.997726
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 7 -106.977394173 1.97D-04 -3.23D-07 4 1 1 0
Virial theorem: -V/T = 1.997729
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 8 -106.977394179 2.90D-05 -5.43D-09 4 1 1 0
Virial theorem: -V/T = 1.997729
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 9 -106.977394179 3.34D-06 -1.05D-10 4 1 1 0
Virial theorem: -V/T = 1.997729
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 10 -106.977394179 8.20D-07 -1.53D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.977394178818 8.20D-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 -26.11937095 -2.40545061 -1.39929133 -0.52154398 -0.00285195
0.05001560 0.05728556 0.13637709 0.16960840 0.18604880
0.22376168 0.35039752 0.42857602 0.46171868 0.46381592
0.50842832 0.63131565 0.73180391 0.80109001 0.89851070
1.00120074 1.15508175 1.22059132 1.25000427
2 B1 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313
0.46245286 0.49215042 0.59034957 0.66574407 0.93236372
1.06549068 1.25121110 1.35854433 1.36506315 1.47595287
1.54510490 1.94426602 2.49775953 3.01799126 4.35861518
4.76276511
3 B2 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313
0.46245286 0.49215042 0.59034957 0.66574407 0.93236372
1.06549068 1.25121110 1.35854433 1.36506315 1.47595287
1.54510490 1.94426602 2.49775953 3.01799126 4.35861518
4.76276511
4 A2 0.16960840 0.46171868 0.50842832 1.00120074 1.22059132
1.25000427 1.33802226 1.98921397 2.25209125 4.84059159
5.82673871 12.11052996 12.11414067 15.21499789 15.53894481
31.80988628
E(LUMO) : -0.00285195 au (symmetry 1)
- E(HOMO) : -0.49819954 au (symmetry 3)
------------------------------------------
gap : 0.49534759 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.377 0.895
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.977394178818
@ Nuclear repulsion: 10.384615384615
@ Electronic energy: -117.362009563433
@ Final gradient norm: 0.000000819650
Date and time (Linux) : Wed Jan 22 22:21:37 2020
Host name : nazare078.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 1.0008 -0.0751 -0.0278 -0.0047 0.0287 0.0536
2 Li :s 0.0001 0.0202 0.0725 0.1702 -0.1086 0.0773 -0.0417
3 Li :s 0.0002 0.0376 0.0862 0.1966 -9.5411 11.6434 35.8625
4 Li :s 0.0003 -0.0175 0.0075 -0.0882 16.9906 -20.7648 -63.8842
5 Li :s -0.0000 0.0008 -0.0001 0.0040 -2.5243 2.4727 6.3553
6 Li :pz -0.0000 -0.0222 0.0443 0.1036 0.0224 -0.0005 0.0341
7 Li :pz 0.0002 0.0117 -0.0065 0.0639 0.1103 -0.1186 0.0028
8 Li :pz -0.0000 0.0023 0.0024 -0.0225 0.0176 -0.9450 0.8728
9 Li :pz 0.0000 -0.0006 -0.0004 0.0004 0.4468 1.3580 -0.6164
10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745
11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745
12 Li :dzz -0.0001 -0.0057 0.0110 0.0207 -0.0058 -0.1795 -0.0336
13 Li :dxx -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648
14 Li :dyy -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648
15 Li :dzz 0.0001 -0.0078 -0.0144 -0.0059 -0.0048 0.5489 0.2918
16 Li :dxx -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016
17 Li :dyy -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016
18 Li :dzz -0.0001 0.0024 0.0004 -0.0103 -1.9068 2.1233 6.9696
19 Li :fxxz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033
20 Li :fyyz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033
21 Li :fzzz -0.0000 -0.0027 0.0086 0.0096 -0.0039 -0.0272 0.0189
22 Li :fxxz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266
23 Li :fyyz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266
24 Li :fzzz 0.0000 -0.0011 0.0024 -0.0059 0.0081 0.0742 -0.0390
25 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130
26 Li :g500 0.0000 0.0007 0.0008 0.0012 0.0141 0.0205 -0.0260
27 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230
28 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130
29 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230
30 Li :g500 -0.0000 0.0000 0.0023 0.0013 -0.0042 -0.0439 -0.0054
31 F :s 1.0018 -0.0010 -0.0083 0.0010 -0.0008 -0.0029 0.0024
32 F :s 0.0072 0.0504 0.9381 -0.0572 0.0201 -0.0517 0.0298
33 F :s 0.0002 -0.0013 0.0057 -0.0126 0.0111 0.0375 -0.0316
34 F :s -0.0025 -0.0001 -0.0094 0.0048 0.0224 0.0442 -0.0413
35 F :s -0.0039 0.0145 -0.0491 -0.0852 -0.0908 -0.0268 0.1609
36 F :pz -0.0015 -0.0296 -0.0392 -0.9439 -0.0082 -0.0189 -0.0129
37 F :pz 0.0008 0.0031 0.0031 -0.0032 0.0097 0.0636 -0.0354
38 F :pz 0.0006 -0.0115 -0.0068 0.0615 -0.0435 -0.2746 0.1531
39 F :pz 0.0005 -0.0003 0.0139 -0.0247 0.0244 -0.0135 -0.0269
46 F :dxx 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312
47 F :dyy 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312
48 F :dzz 0.0003 0.0027 0.0114 0.0011 0.0112 0.0423 -0.0303
52 F :fxxz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148
53 F :fyyz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148
54 F :fzzz -0.0000 0.0006 -0.0006 -0.0079 0.0043 0.0267 -0.0154
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0577 0.0000 -0.0577 -0.0117 -0.0805 -0.0717 0.0000
2 Li :s -0.0931 0.0000 -0.2734 -0.1022 -0.0299 0.0824 0.0000
3 Li :s -27.3554 -0.0000 -60.9431 1.4512 -48.5508 -41.9787 0.0000
4 Li :s 49.6975 0.0000 103.6556 0.9594 87.7652 78.2424 -0.0000
5 Li :s -3.6887 -0.0000 -6.6668 0.1429 -4.4166 -3.6417 0.0000
6 Li :pz -0.0022 0.0000 0.0488 -0.0146 -0.0895 -0.0117 0.0000
7 Li :pz 1.5723 0.0000 -0.4008 3.2944 2.7471 4.0578 -0.0000
8 Li :pz 1.7390 -0.0000 -0.9937 -2.2061 1.7160 -0.8552 0.0000
9 Li :pz -0.9009 0.0000 0.4002 0.8016 -0.5230 0.2514 0.0000
10 Li :dxx 0.1532 0.4081 0.0049 0.2706 0.0929 -0.3820 -0.8484
11 Li :dyy 0.1532 -0.4081 0.0049 0.2706 0.0929 -0.3820 0.8484
12 Li :dzz 0.0702 -0.0000 0.0225 -0.2697 0.0426 0.7639 0.0000
13 Li :dxx -0.9242 -1.8324 -0.0019 -1.4666 -0.9660 1.4251 3.9160
14 Li :dyy -0.9242 1.8324 -0.0019 -1.4666 -0.9660 1.4251 -3.9160
15 Li :dzz 0.5871 0.0000 -0.7717 1.9534 1.8101 -2.0739 -0.0000
16 Li :dxx -5.3728 0.9089 -12.1986 0.2094 -10.6339 -10.2123 -0.8279
17 Li :dyy -5.3728 -0.9089 -12.1986 0.2094 -10.6339 -10.2123 0.8279
18 Li :dzz -6.2924 -0.0000 -11.7380 -1.1659 -11.4053 -9.3899 0.0000
19 Li :fxxz -0.0739 0.0141 0.0343 -0.0495 -0.1437 -0.0375 0.0821
20 Li :fyyz -0.0739 -0.0141 0.0343 -0.0495 -0.1437 -0.0375 -0.0821
21 Li :fzzz 0.0534 0.0000 -0.0512 -0.0219 0.1183 0.0433 0.0000
22 Li :fxxz -0.2409 -0.0422 0.1575 -0.1951 -0.4932 -0.4735 -0.2975
23 Li :fyyz -0.2409 0.0422 0.1575 -0.1951 -0.4932 -0.4735 0.2975
24 Li :fzzz -0.1988 -0.0000 0.1373 0.0774 -0.4268 0.1505 -0.0000
25 Li :g500 0.0469 0.1394 -0.0180 0.0891 0.0318 -0.1473 -0.2961
26 Li :g500 0.0938 -0.0000 -0.0361 0.1781 0.0637 -0.2946 0.0000
27 Li :g500 0.0004 0.1395 0.0132 -0.0184 -0.0943 0.0583 -0.2898
28 Li :g500 0.0469 -0.1394 -0.0180 0.0891 0.0318 -0.1473 0.2961
29 Li :g500 0.0004 -0.1395 0.0132 -0.0184 -0.0943 0.0583 0.2898
30 Li :g500 -0.0220 -0.0000 0.0126 -0.0911 -0.0767 0.2591 0.0000
31 F :s -0.0015 -0.0000 -0.0022 -0.0180 -0.0014 -0.0252 0.0000
32 F :s -0.0730 -0.0000 0.0056 0.0500 0.1176 -0.1570 0.0000
33 F :s 0.0122 -0.0000 0.0309 0.2541 0.0302 0.3150 0.0000
34 F :s 0.1580 0.0000 -0.0172 0.6175 0.3268 0.7191 -0.0000
35 F :s -1.8779 -0.0000 0.6992 -4.3986 -3.6325 -6.6087 0.0000
36 F :pz 0.0428 0.0000 -0.0618 0.0990 -0.0514 0.0410 -0.0000
37 F :pz -0.1099 -0.0000 0.0867 0.1239 -0.2109 0.0046 0.0000
38 F :pz 0.4479 0.0000 -0.3646 -0.5664 0.8723 -0.0241 -0.0000
39 F :pz 0.4951 0.0000 -0.2076 1.0956 0.9702 1.2444 -0.0000
43 F :dxx 0.0023 0.0002 0.0017 0.0196 0.0040 0.0229 -0.0001
44 F :dyy 0.0023 -0.0002 0.0017 0.0196 0.0040 0.0229 0.0001
45 F :dzz -0.0018 -0.0000 0.0035 0.0170 -0.0017 0.0242 -0.0000
46 F :dxx 0.0487 0.0013 0.0155 0.2940 0.0929 0.3446 0.0019
47 F :dyy 0.0487 -0.0013 0.0155 0.2940 0.0929 0.3446 -0.0019
48 F :dzz -0.0029 -0.0000 0.0353 0.2652 0.0047 0.3520 0.0000
52 F :fxxz -0.0414 0.0003 0.0347 0.0582 -0.0796 -0.0001 0.0025
53 F :fyyz -0.0414 -0.0003 0.0347 0.0582 -0.0796 -0.0001 -0.0025
54 F :fzzz -0.0396 -0.0000 0.0341 0.0597 -0.0783 0.0023 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 -0.0000
2 Li :px -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 0.0000
3 Li :px -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 -0.0000
4 Li :px 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 -0.0000
5 Li :dxz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 -0.0000
6 Li :dxz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 0.0000
7 Li :dxz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 -0.0000
8 Li :fxxx 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825
9 Li :fxyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475
10 Li :fxzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 -0.0000
11 Li :fxxx 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634
12 Li :fxyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901
13 Li :fxzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 -0.0000
14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068
15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205
16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 -0.0000
17 F :px -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000
18 F :px 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000
19 F :px 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000
20 F :px -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 -0.0000
23 F :dxz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000
27 F :fxxx -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005
28 F :fxyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016
29 F :fxzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0125 -0.3368 0.0121 0.0828
2 Li :px -0.9814 -0.0804 -1.9907 -1.0247
3 Li :px 0.6304 -2.2667 0.1242 0.0849
4 Li :px -0.1627 0.6138 -0.0236 -0.0129
5 Li :dxz 1.8579 0.3516 -1.3546 2.5524
6 Li :dxz -8.6045 -1.5125 3.1806 -10.7221
7 Li :dxz 1.2470 0.1639 -0.8629 1.0272
8 Li :fxxx -0.0353 -0.1746 0.0613 0.0930
9 Li :fxyy -0.0353 -0.1746 0.0613 0.0930
10 Li :fxzz 0.2762 -0.1830 -0.1933 -0.4538
11 Li :fxxx 0.1117 0.5078 0.1546 0.0195
12 Li :fxyy 0.1117 0.5078 0.1546 0.0195
13 Li :fxzz -0.9824 0.3498 -0.6596 -0.1891
14 Li :g500 0.6146 0.1214 -0.4352 0.9209
15 Li :g500 0.6146 0.1214 -0.4352 0.9209
16 Li :g500 0.6129 0.1070 -0.5288 0.8853
17 F :px 0.3083 0.0776 -0.2217 -0.3404
18 F :px 0.3294 0.0156 0.6664 0.5526
19 F :px -1.3961 -0.0699 -3.0019 -2.4943
20 F :px 1.6456 0.3572 4.1428 2.7140
22 F :dxz 0.0064 0.0024 -0.0036 -0.0173
23 F :dxz 0.0493 -0.0183 -0.1405 -0.1742
24 F :fxxx 0.0041 0.0004 0.0122 0.0105
25 F :fxyy 0.0041 0.0004 0.0122 0.0105
26 F :fxzz 0.0048 0.0003 0.0122 0.0075
27 F :fxxx 0.1387 0.0081 0.3038 0.2469
28 F :fxyy 0.1387 0.0081 0.3038 0.2469
29 F :fxzz 0.1369 0.0060 0.3033 0.2655
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 0.0000
2 Li :py -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 -0.0000
3 Li :py -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 0.0000
4 Li :py 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 0.0000
5 Li :dyz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 0.0000
6 Li :dyz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 -0.0000
7 Li :dyz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 0.0000
8 Li :fxxy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475
9 Li :fyyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825
10 Li :fyzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 0.0000
11 Li :fxxy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901
12 Li :fyyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634
13 Li :fyzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 0.0000
14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205
15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068
16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 0.0000
17 F :py -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000
18 F :py 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000
19 F :py 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000
20 F :py -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 0.0000
23 F :dyz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000
27 F :fxxy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016
28 F :fyyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005
29 F :fyzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 0.0000
Orbital 8 9 10 11
1 Li :py -0.0125 -0.3368 0.0121 0.0828
2 Li :py -0.9814 -0.0804 -1.9907 -1.0247
3 Li :py 0.6304 -2.2667 0.1242 0.0849
4 Li :py -0.1627 0.6138 -0.0236 -0.0129
5 Li :dyz 1.8579 0.3516 -1.3546 2.5524
6 Li :dyz -8.6045 -1.5125 3.1806 -10.7221
7 Li :dyz 1.2470 0.1639 -0.8629 1.0272
8 Li :fxxy -0.0353 -0.1746 0.0613 0.0930
9 Li :fyyy -0.0353 -0.1746 0.0613 0.0930
10 Li :fyzz 0.2762 -0.1830 -0.1933 -0.4538
11 Li :fxxy 0.1117 0.5078 0.1546 0.0195
12 Li :fyyy 0.1117 0.5078 0.1546 0.0195
13 Li :fyzz -0.9824 0.3498 -0.6596 -0.1891
14 Li :g500 0.6146 0.1214 -0.4352 0.9209
15 Li :g500 0.6146 0.1214 -0.4352 0.9209
16 Li :g500 0.6129 0.1070 -0.5288 0.8853
17 F :py 0.3083 0.0776 -0.2217 -0.3404
18 F :py 0.3294 0.0156 0.6664 0.5526
19 F :py -1.3961 -0.0699 -3.0019 -2.4943
20 F :py 1.6456 0.3572 4.1428 2.7140
22 F :dyz 0.0064 0.0024 -0.0036 -0.0173
23 F :dyz 0.0493 -0.0183 -0.1405 -0.1742
24 F :fxxy 0.0041 0.0004 0.0122 0.0105
25 F :fyyy 0.0041 0.0004 0.0122 0.0105
26 F :fyzz 0.0048 0.0003 0.0122 0.0075
27 F :fxxy 0.1387 0.0081 0.3038 0.2469
28 F :fyyy 0.1387 0.0081 0.3038 0.2469
29 F :fyzz 0.1369 0.0060 0.3033 0.2655
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8162 -1.6967 -0.8131 -3.0865 0.1019 0.0000 0.1929
2 Li :dxy -3.6647 7.8319 3.8138 11.5204 -0.4525 -0.0000 -0.6867
3 Li :dxy 1.8178 -1.6557 -0.7420 -1.4402 0.0546 -0.0000 0.0736
4 Li :fxyz 0.0282 0.1641 -0.3733 0.1228 0.0111 0.0000 1.5677
5 Li :fxyz -0.0843 -0.5949 1.1376 -0.0627 -0.0630 -0.0000 -1.0303
6 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 -0.2887 0.0647
7 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 0.2887 0.0647
8 Li :g500 0.2791 -0.5797 -0.3149 -1.1002 -0.6375 0.0000 0.0660
9 F :dxy 0.0004 0.0005 0.0011 -0.0019 -0.0105 -0.0000 0.0070
11 F :dxy 0.0025 0.0037 0.0289 -0.0054 0.0964 0.0000 0.0618
13 F :fxyz 0.0005 0.0049 -0.0127 0.0032 -0.0381 -0.0000 0.0225
Orbital 8 9 10
1 Li :dxy 0.8224 -0.2601 0.1871
2 Li :dxy -9.8902 0.2071 0.0580
3 Li :dxy 0.9536 -0.0041 0.0022
4 Li :fxyz 0.0409 -0.7320 0.3411
5 Li :fxyz -0.0040 0.1311 -0.2077
6 Li :g500 1.0903 0.0275 -0.0266
7 Li :g500 1.0903 0.0275 -0.0266
8 Li :g500 1.1190 -0.4533 0.0517
9 F :dxy 0.0001 -0.0015 -0.0373
10 F :dxy -0.0080 0.1465 -0.0291
11 F :dxy -0.0756 1.4294 -0.0306
12 F :fxyz 0.0003 0.0005 -0.0919
13 F :fxyz 0.0053 0.0081 1.0522
14 F :g500 0.0015 -0.0305 -0.0250
15 F :g500 0.0015 -0.0305 -0.0250
16 F :g500 0.0017 -0.0296 -0.0268
Total CPU time used in SIRIUS : 2.47 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 22:21:37 2020
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3483377209449259
Iter. 1: Coupled cluster CC2 energy : -107.3482123700051716
Iter. 2: Coupled cluster CC2 energy : -107.3513200725933245
Iter. 3: Coupled cluster CC2 energy : -107.3523203513108228
Iter. 4: Coupled cluster CC2 energy : -107.3521724331154843
Iter. 5: Coupled cluster CC2 energy : -107.3521569714085757
Iter. 6: Coupled cluster CC2 energy : -107.3521801095977395
Iter. 7: Coupled cluster CC2 energy : -107.3521832518178201
Iter. 8: Coupled cluster CC2 energy : -107.3521818266669499
Iter. 9: Coupled cluster CC2 energy : -107.3521817538812684
Iter. 10: Coupled cluster CC2 energy : -107.3521816508265943
Iter. 11: Coupled cluster CC2 energy : -107.3521816127228874
Iter. 12: Coupled cluster CC2 energy : -107.3521816396855968
Iter. 13: Coupled cluster CC2 energy : -107.3521816434391098
CC2 energy converged to within 0.10D-07 is -107.352181643439
Final 2-norm of the CC vector function: 4.88730812D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9773941788
Total MP2 energy: -107.3483377209
Total CC2 energy: -107.3521816434
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380654225 6.4780896785
2 0.3042416135 8.2788354366
3 0.3106597718 8.4534824098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.114116220949569
@@ 1 2 -107.047940029977156
@@ 1 3 -107.041521871609874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2738 %
Double Excitation Contribution : 7.7262 %
||T1||/||T2|| : 3.4559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.804422 |
| 1 1 | 2 4 | 170 | | -0.197987 |
| 1 1 | 3 4 | 171 | | 0.421233 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.061246 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.062679 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.061246 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.062679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.192118
Printed all double excitations greater than 0.055592
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 : 92.6607 %
Double Excitation Contribution : 7.3393 %
||T1||/||T2|| : 3.5532
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 | 225 | | -0.570491 |
| 2 2 | 2 1 | 226 | | -0.329021 |
| 3 3 | 1 1 | 256 | | 0.570491 |
| 3 3 | 2 1 | 257 | | 0.329021 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.055180 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.055299 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055180 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.055299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192521
Printed all double excitations greater than 0.054182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6721 %
Double Excitation Contribution : 8.3279 %
||T1||/||T2|| : 3.3178
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 | 225 | | 0.598693 |
| 2 2 | 2 1 | 226 | | 0.288087 |
| 3 3 | 1 1 | 256 | | 0.598693 |
| 3 3 | 2 1 | 257 | | 0.288087 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012251 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.012416 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014561 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.014667 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.016792 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.014459 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.026835 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.016287 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.030170 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.012127 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020952 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012443 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.013070 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.024242 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.028630 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012469 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013662 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.015470 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012251 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012416 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.014561 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.014667 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.016792 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014459 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.026835 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.016287 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.030170 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012127 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.020952 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.012443 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.013070 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.024242 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.028630 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012469 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.013662 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.015470 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.029675 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.056181 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.057033 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.043050 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.051183 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023797 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028831 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014287 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017361 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.014678 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.020322 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.026572 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.024485 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021572 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012747 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.051138 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.048139 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.048996 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.036913 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.044633 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020644 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.025083 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.012451 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.015866 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.012971 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.048139 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.034162 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.022284 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.020441 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018594 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.048996 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.022284 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.036913 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.020441 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.044633 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.018594 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020644 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.025083 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012451 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.015866 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.012971 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.029675 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.056181 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.057033 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043050 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.051183 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.023797 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028831 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014287 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017361 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.014678 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.020322 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.026572 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.024485 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021572 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191491
Printed all double excitations greater than 0.011543
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2372931704 6.4570756302
2 0.2988016550 8.1308066373
3 0.3026464514 8.2354288679
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.114888473038448
@@ 1 2 -107.053379988420573
@@ 1 3 -107.049535192073023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8807 %
Double Excitation Contribution (+/-): 1.1393 % / 1.9800 %
||T1||/||T2|| : 5.5730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.819192 |
| 1 1 | 2 4 | 170 | | -0.207211 |
| 1 1 | 3 4 | 171 | | 0.431669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.007576 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009255 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.009176 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008933 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008858 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011302 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010049 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.013278 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.008287 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007487 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011278 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020963 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.013101 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.023184 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017527 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.011421 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007745 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020450 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023242 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013095 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.012724 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.009918 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.011115 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.008725 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.010801 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.011636 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007448 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014979 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017187 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.022797 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.026171 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028354 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031139 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023430 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026240 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.029001 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031888 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.007545 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.007818 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.011873 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012570 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.016989 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017985 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008599 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008902 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011504 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.013056 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.008086 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007750 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | -0.007721 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.008713 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.007458 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.007831 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.008371 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011143 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013411 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013439 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014909 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.012345 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014272 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014402 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015884 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008816 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009288 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014979 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017187 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.022797 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.026171 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028354 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031139 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023430 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026240 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.029001 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031888 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.007545 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.007818 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.011873 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012570 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.016989 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017985 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008599 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008902 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011504 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.013056 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.008086 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007750 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | -0.007721 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.008713 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.007458 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.007831 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.008371 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011143 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013411 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013439 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014909 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.012345 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014272 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014402 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015884 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008816 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.007065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5366 %
Double Excitation Contribution (+/-): 0.9817 % / 1.4817 %
||T1||/||T2|| : 6.2923
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 | 225 | | 0.558155 |
| 2 2 | 2 1 | 226 | | 0.354354 |
| 3 3 | 1 1 | 256 | | 0.558155 |
| 3 3 | 2 1 | 257 | | 0.354354 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006693 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006737 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.007183 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007732 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006718 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006669 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.011772 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012445 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007134 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007476 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.013093 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013837 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007095 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007473 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.008932 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.009612 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010594 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011162 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006588 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006890 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.012482 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013130 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007147 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007522 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006337 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | 0.006677 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.007114 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006693 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006737 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007183 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007732 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006718 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006669 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011772 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012445 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007134 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007476 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.013093 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013837 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007095 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007473 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008932 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009612 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010594 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011162 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006588 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006890 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.012482 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013130 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007147 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007522 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006337 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | 0.006677 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.007114 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012090 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022192 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.017086 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023955 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011089 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013766 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006870 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008418 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006922 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009994 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008791 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013945 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008542 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021303 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021428 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.010485 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021502 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019274 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016282 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014748 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019190 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020874 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008686 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009591 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.010649 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011971 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006893 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007650 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021428 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.010485 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018227 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013270 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.008655 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.011847 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007563 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010857 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012049 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007394 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021502 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019274 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013270 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.008655 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007800 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016282 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014748 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.011847 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007563 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.019190 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020874 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010857 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012049 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008686 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009591 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010649 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011971 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007394 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006893 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007650 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012090 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.022192 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017086 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023955 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011089 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013766 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006870 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008418 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006922 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.009994 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008791 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013945 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.006278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3827 %
Double Excitation Contribution (+/-): 0.7721 % / 1.8453 %
||T1||/||T2|| : 6.0998
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 | 225 | | 0.575446 |
| 2 2 | 2 1 | 226 | | 0.343468 |
| 3 3 | 1 1 | 256 | | -0.575446 |
| 3 3 | 2 1 | 257 | | -0.343468 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006958 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007001 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.007435 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.008002 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006741 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007151 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012051 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.013192 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007304 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007786 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.013466 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.014442 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006793 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007399 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009270 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.009997 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010938 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011589 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006774 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.012911 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013611 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006945 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007337 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006551 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | 0.006920 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.007348 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006958 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007001 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.007435 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.008002 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006741 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007151 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.012051 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.013192 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.007304 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.007786 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013466 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014442 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006793 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007399 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009270 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009997 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010938 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011589 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006774 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.012911 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013611 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006945 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007337 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.006551 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006920 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007348 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012996 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.023434 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.017949 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024922 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011499 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.014253 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007103 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008692 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007150 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010123 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008835 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013767 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008356 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.024106 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010510 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.023922 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.019016 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.024025 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014425 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.018224 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020375 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021418 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009186 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009763 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.011548 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011929 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007588 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007502 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.010510 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.023922 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019708 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008201 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.013990 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007195 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.012672 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011240 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011405 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006799 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006528 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019016 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.024025 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008201 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.013990 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.007897 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.014425 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.018224 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007195 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.012672 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.006496 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020375 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021418 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011240 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011405 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009186 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009763 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.011548 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011929 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006799 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006528 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007588 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007502 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012996 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023434 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017949 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024922 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.011499 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.014253 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007103 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008692 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007150 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010123 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008835 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013767 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.006471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2379484188 6.4749058448
2 0.3056783713 8.3179316052
3 0.3181112905 8.6562485469
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.114233224687894
@@ 2 2 -107.046503272172060
@@ 2 3 -107.034070352954373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3094 %
Double Excitation Contribution : 7.6906 %
||T1||/||T2|| : 3.4645
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 | 125 | | 0.804215 |
| 1 2 | 2 1 | 126 | | -0.204821 |
| 1 2 | 3 1 | 127 | | 0.416744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.060835 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.069453 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059741 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.067930 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059884 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3125 %
Double Excitation Contribution : 7.6875 %
||T1||/||T2|| : 3.4653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.808006 |
| 2 1 | 2 4 | 95 | | 0.462052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.064003 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064094 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.065302 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.064675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.192159
Printed all double excitations greater than 0.055453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4423 %
Double Excitation Contribution : 7.5577 %
||T1||/||T2|| : 3.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.830202 |
| 1 2 | 4 1 | 128 | | 0.318394 |
| 1 2 | 7 1 | 131 | | -0.229102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | -0.055677 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.076969 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072392 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.065225 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.063012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.054983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373762160 6.4593354161
2 0.3046540955 8.2900596443
3 0.3162079505 8.6044560325
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.114805427430255
@@ 2 2 -107.047527547919032
@@ 2 3 -107.035973692895652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2289 %
Double Excitation Contribution (+/-): 0.8750 % / 1.8960 %
||T1||/||T2|| : 5.9235
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 | 125 | | 0.818951 |
| 1 2 | 2 1 | 126 | | -0.219928 |
| 1 2 | 3 1 | 127 | | 0.425491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.034469 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197209
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9959 %
Double Excitation Contribution (+/-): 1.0589 % / 1.9453 %
||T1||/||T2|| : 5.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.819399 |
| 2 1 | 2 4 | 95 | | 0.480641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.007165 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.009103 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007070 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008844 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007704 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011527 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009187 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009862 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.009153 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.013294 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008281 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.007540 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012313 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022247 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.012717 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.024358 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017903 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.010436 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015999 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017470 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023495 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025573 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.029820 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.032378 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022715 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024600 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029622 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032446 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.012968 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.013535 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016825 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017871 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008431 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008760 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011298 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012877 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008337 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007955 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007526 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008558 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010811 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.007215 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012416 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009496 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011403 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012792 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007508 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007181 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007457 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013738 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.012152 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016375 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010458 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014863 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016568 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017465 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010024 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.010021 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007061 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007324 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008124 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009044 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012752 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014096 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014983 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016407 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013354 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014509 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.015774 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017281 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009380 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009937 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007296 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008788 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019989 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023773 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012076 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012391 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016489 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.015453 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.025340 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028008 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.032564 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021196 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024706 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.030228 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032661 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.013056 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.013504 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.017236 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.017902 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.008651 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008759 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007381 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.011663 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.012918 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008474 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007946 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.007718 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.008555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.006933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2135 %
Double Excitation Contribution (+/-): 0.8827 % / 1.9037 %
||T1||/||T2|| : 5.9066
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 | 125 | | 0.202505 |
| 1 2 | 2 1 | 126 | | 0.833072 |
| 1 2 | 4 1 | 128 | | 0.340362 |
| 1 2 | 7 1 | 131 | | -0.255113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.036004 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2379484188 6.4749058448
2 0.3056783713 8.3179316052
3 0.3181112905 8.6562485469
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.114233224687908
@@ 3 2 -107.046503272172060
@@ 3 3 -107.034070352954402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3094 %
Double Excitation Contribution : 7.6906 %
||T1||/||T2|| : 3.4645
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 | 141 | | 0.804215 |
| 1 3 | 2 1 | 142 | | -0.204821 |
| 1 3 | 3 1 | 143 | | 0.416744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059884 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059502 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.060835 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.069453 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059741 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.067930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3125 %
Double Excitation Contribution : 7.6875 %
||T1||/||T2|| : 3.4653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.808006 |
| 3 1 | 2 4 | 95 | | 0.462052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.065302 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064675 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.064003 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.064094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.192159
Printed all double excitations greater than 0.055453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4423 %
Double Excitation Contribution : 7.5577 %
||T1||/||T2|| : 3.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.830202 |
| 1 3 | 4 1 | 144 | | 0.318394 |
| 1 3 | 7 1 | 147 | | -0.229102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | -0.055677 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.076969 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072392 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.065225 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.063012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.054983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373762160 6.4593354161
2 0.3046540955 8.2900596443
3 0.3162079505 8.6044560325
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.114805427430284
@@ 3 2 -107.047527547919032
@@ 3 3 -107.035973692895681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2289 %
Double Excitation Contribution (+/-): 0.8750 % / 1.8960 %
||T1||/||T2|| : 5.9235
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 | 141 | | 0.818951 |
| 1 3 | 2 1 | 142 | | -0.219928 |
| 1 3 | 3 1 | 143 | | 0.425491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.034469 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197209
Printed all double excitations greater than 0.033293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9959 %
Double Excitation Contribution (+/-): 1.0589 % / 1.9453 %
||T1||/||T2|| : 5.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.819399 |
| 3 1 | 2 4 | 95 | | 0.480641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.007165 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.009103 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007070 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008844 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007704 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011527 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009187 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009862 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.009153 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.013294 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008281 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.007540 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012313 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022247 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.012717 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.024358 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017903 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.010436 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016489 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.015453 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025340 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028008 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.032564 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021196 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024706 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.030228 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032661 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.013056 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.013504 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017236 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017902 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008651 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008759 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011663 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012918 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008474 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007946 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007718 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008555 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010811 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.007215 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012416 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009496 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011403 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012792 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007508 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007181 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009044 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014096 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016407 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014509 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017281 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009937 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007296 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007457 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013738 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.012152 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016375 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010458 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014863 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016568 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017465 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010024 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.010021 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007061 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007324 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008788 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019989 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023773 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012076 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012391 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017470 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025573 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.032378 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024600 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.032446 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.013535 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.017871 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008760 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.012877 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007955 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.008558 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007381 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015999 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023495 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.029820 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022715 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029622 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.012968 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.016825 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.008431 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.011298 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008337 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.007526 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008124 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012752 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.014983 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013354 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.015774 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.006933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2135 %
Double Excitation Contribution (+/-): 0.8827 % / 1.9037 %
||T1||/||T2|| : 5.9066
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 | 141 | | 0.202505 |
| 1 3 | 2 1 | 142 | | 0.833072 |
| 1 3 | 4 1 | 144 | | 0.340362 |
| 1 3 | 7 1 | 147 | | -0.255113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.036004 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3042418918 8.2788430112
2 0.3054396730 8.3114362961
3 0.3705911375 10.0842978283
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.047939751614962
@@ 4 2 -107.046741970397520
@@ 4 3 -106.981590505901266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3845 %
Double Excitation Contribution : 7.6155 %
||T1||/||T2|| : 3.4830
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 | 96 | | 0.569657 |
| 2 3 | 2 1 | 97 | | 0.328537 |
| 3 2 | 1 1 | 65 | | 0.569626 |
| 3 2 | 2 1 | 66 | | 0.328520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011646 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011728 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013805 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013889 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.015874 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029320 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.041145 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050924 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038826 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048801 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.022614 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027666 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013732 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016655 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013947 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026367 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036727 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045127 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034175 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043187 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019515 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024168 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011958 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015303 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012305 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014095 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016825 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023452 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025881 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022822 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025621 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015159 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014211 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.026225 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015461 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028692 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.019858 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.011916 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.012230 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023000 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.027018 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012989 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.014577 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026368 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036730 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045130 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034177 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043188 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019516 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024170 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012121 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.014219 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013023 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014095 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015159 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014210 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.026223 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015461 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028691 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.019857 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.011916 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012230 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022998 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.027016 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015489 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021701 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022926 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020995 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.022716 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013334 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011647 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011729 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013806 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013890 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.015875 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011959 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015305 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012305 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029321 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.041148 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.050928 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038828 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048803 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.022615 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027668 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015489 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021702 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022928 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020996 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022717 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012988 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.014576 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012120 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014218 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013023 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013733 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016656 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013948 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013335 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016825 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023452 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025882 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.022824 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.011038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6163 %
Double Excitation Contribution : 7.3837 %
||T1||/||T2|| : 3.5417
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 | 96 | | -0.572662 |
| 2 3 | 2 1 | 97 | | -0.325801 |
| 3 2 | 1 1 | 65 | | 0.572810 |
| 3 2 | 2 1 | 66 | | 0.325887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011718 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011798 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013889 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013972 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.015967 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026087 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039637 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050639 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038605 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049004 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.010910 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.022755 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027805 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013804 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016744 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.014026 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026086 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036510 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045215 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034282 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043596 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019706 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024410 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012095 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015486 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012409 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013972 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011636 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020631 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.024727 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021953 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025242 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014987 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014302 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.026401 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.015554 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028872 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.019978 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.011983 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012310 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023133 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.027176 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.013059 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014657 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026077 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036500 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.045204 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034274 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043584 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.019701 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024403 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012011 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.014091 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012918 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013968 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014982 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014305 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.026407 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015558 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028880 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.019983 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.011986 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012314 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023140 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.027183 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014762 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020631 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022510 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020385 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.022739 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013330 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011714 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011795 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013885 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013969 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.015964 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012092 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015482 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012407 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026077 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039626 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.050627 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038596 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048990 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010907 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.022748 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027797 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014757 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020624 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.022504 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020381 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022734 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013062 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.014660 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012014 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014094 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012921 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013801 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016740 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014023 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013326 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011630 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020624 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024720 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021948 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.010869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0953 %
Double Excitation Contribution : 7.9047 %
||T1||/||T2|| : 3.4133
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 | 96 | | -0.346778 |
| 2 3 | 2 1 | 97 | | 0.550771 |
| 3 2 | 1 1 | 65 | | -0.346899 |
| 3 2 | 2 1 | 66 | | 0.550976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019889 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024278 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.034777 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.023273 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.032294 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015930 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017777 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.017688 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020789 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030792 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.019681 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028534 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.014075 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015507 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025682 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.013165 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | 0.014258 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.024283 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.041265 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.047497 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.038850 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046382 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.011603 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021006 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026749 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013237 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.016037 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.013226 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012743 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.012865 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018996 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.019806 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013223 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014450 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017918 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017691 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020779 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.030775 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.019674 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028531 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.014069 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015499 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013336 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024263 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015183 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.026989 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.018857 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012108 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022529 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025672 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.013160 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | 0.014253 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026739 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013232 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.016031 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.013222 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.019005 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.019808 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013225 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014456 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017928 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013129 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013432 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.015222 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.021463 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.037248 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.041826 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.034847 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040973 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.017973 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.023508 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011527 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014721 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.011655 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019892 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024266 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034758 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.023265 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032291 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.015923 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017768 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.021460 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.037235 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.041806 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.034831 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040957 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017966 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013342 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024274 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015190 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.027000 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.018864 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012113 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022538 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013344 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.011377 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.013212 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012465 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013124 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013427 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.015217 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.023499 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011523 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014716 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.011651 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.024278 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.041251 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.047474 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.038832 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046363 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.011599 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020998 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012741 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.012862 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013344 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.011376 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.013210 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.011246
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3026439209 8.2353600097
2 0.3051692826 8.3040785987
3 0.3698113743 10.0630793908
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.049537722565717
@@ 4 2 -107.047012360808509
@@ 4 3 -106.982370269158665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3827 %
Double Excitation Contribution (+/-): 0.7721 % / 1.8453 %
||T1||/||T2|| : 6.0997
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 | 96 | | 0.575425 |
| 2 3 | 2 1 | 97 | | 0.343533 |
| 3 2 | 1 1 | 65 | | 0.575412 |
| 3 2 | 2 1 | 66 | | 0.343521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006957 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007000 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007434 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.008000 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012795 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019567 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025187 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019258 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024586 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011414 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013972 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006949 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008437 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007042 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011308 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010505 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017343 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019014 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022266 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014426 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016916 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020375 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021757 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009185 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009847 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011546 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012207 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007587 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007754 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006947 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007339 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010316 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012832 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011235 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013349 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007921 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006740 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007150 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012050 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013191 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007304 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007786 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013467 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014443 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.009271 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009998 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010938 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011589 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.012910 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013610 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006550 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.006919 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.007347 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011309 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017344 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022266 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016916 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021758 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009848 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012207 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006795 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007402 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006776 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006947 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007339 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007921 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006740 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007150 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012050 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013191 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007304 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007786 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013467 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014443 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009271 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009998 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010938 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011588 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.012909 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013609 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009397 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008205 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011287 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007198 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010278 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011242 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011831 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006800 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006967 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006957 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007000 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.007434 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.008000 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007754 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012796 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019568 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025187 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019257 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024587 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011414 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013973 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010505 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009396 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011287 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010278 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011832 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006550 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.006919 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007347 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006795 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007401 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006776 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006949 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008437 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007043 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006967 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010316 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012832 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011235 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013350 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019014 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008206 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014425 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007198 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020376 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011243 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007587 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009185 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011547 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.006471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2505 %
Double Excitation Contribution (+/-): 0.8039 % / 1.9455 %
||T1||/||T2|| : 5.9473
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 | 96 | | -0.586094 |
| 2 3 | 2 1 | 97 | | -0.334536 |
| 3 2 | 1 1 | 65 | | 0.586150 |
| 3 2 | 2 1 | 66 | | 0.334564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007105 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007147 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007587 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.008168 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014860 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020949 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026113 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019932 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025190 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011675 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014287 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007100 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008618 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007194 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011818 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011104 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017995 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019877 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022913 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015038 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017351 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.021133 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.022174 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009404 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010043 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011870 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012422 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007814 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007869 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006792 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007171 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008249 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011472 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013056 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011385 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013147 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007769 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006902 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007316 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012331 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013505 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007472 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007957 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013778 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014770 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009473 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010220 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011171 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011835 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.013189 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013903 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006682 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007061 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007499 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011817 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017993 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022911 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017349 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.022172 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010042 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012421 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006651 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007233 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006791 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007170 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007769 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006902 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007317 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012333 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013506 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007472 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007958 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013779 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014771 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009474 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010221 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011172 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011836 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.013191 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013905 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009696 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008350 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011183 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007411 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010336 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011371 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011475 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006790 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006762 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007104 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007147 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007587 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.008168 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007869 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014858 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020947 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026110 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019930 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025188 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.011674 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014285 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011103 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009695 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011182 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010335 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011474 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006682 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007061 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007500 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006652 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007233 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007100 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008617 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007193 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006761 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008248 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011471 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013055 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011385 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013147 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019875 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008349 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015036 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007410 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.021131 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011370 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007813 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009403 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011869 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.006633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0553 %
Double Excitation Contribution (+/-): 0.9211 % / 2.0236 %
||T1||/||T2|| : 5.7410
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 | 96 | | -0.369291 |
| 2 3 | 2 1 | 97 | | 0.554681 |
| 3 2 | 1 1 | 65 | | -0.369285 |
| 3 2 | 2 1 | 66 | | 0.554684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009337 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014861 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018507 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013044 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017203 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008444 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009464 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008171 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021873 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013018 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015290 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016388 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.012695 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011146 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014061 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015202 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006912 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007457 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007498 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008259 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.012193 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.012898 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | -0.007159 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013845 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017861 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.023779 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.018446 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023280 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.010565 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013415 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008124 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009255 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010087 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009873 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.010529 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007043 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007270 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007713 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009050 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009536 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008172 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013017 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016387 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011147 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015204 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007456 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008258 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011173 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012184 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006985 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007606 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.012551 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.013556 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008733 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009461 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010618 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011310 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.012193 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.012898 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | -0.007158 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013414 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008124 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009255 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010087 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009871 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010528 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007043 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007270 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007714 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009051 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009537 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (+) 57142 | 0.007109 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.007646 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012424 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015835 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019106 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.020926 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010932 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016430 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.019234 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020561 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008299 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009034 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.011097 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.011783 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007403 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007462 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009339 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014859 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018506 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013045 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017205 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008444 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009463 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021874 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012426 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015836 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.020925 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016430 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020561 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009034 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011173 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012185 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.006985 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007607 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.012551 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.013556 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008733 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009461 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010618 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011310 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (+) 66008 | 0.007109 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.007645 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.011782 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007461 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013847 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017862 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.023779 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.018445 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023280 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010565 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015289 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019105 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012695 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010932 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014063 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.019234 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007403 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006912 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008299 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007497 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.011097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.006864
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3521816434391098
Iter. 1: Coupled cluster CCSD energy : -107.3436613554852386
Iter. 2: Coupled cluster CCSD energy : -107.3473896793555866
Iter. 3: Coupled cluster CCSD energy : -107.3492257015895461
Iter. 4: Coupled cluster CCSD energy : -107.3490827876110245
Iter. 5: Coupled cluster CCSD energy : -107.3490335015778356
Iter. 6: Coupled cluster CCSD energy : -107.3490217120704244
Iter. 7: Coupled cluster CCSD energy : -107.3490149869361261
Iter. 8: Coupled cluster CCSD energy : -107.3490120351272736
Iter. 9: Coupled cluster CCSD energy : -107.3490121998574693
Iter. 10: Coupled cluster CCSD energy : -107.3490121926634373
CCSD energy converged to within 0.10D-07 is -107.349012192663
Final 2-norm of the CC vector function: 6.71996336D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.3521816434
Total CCSD energy: -107.3490121927
+--------------------------------------------+
! 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: 87940
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 0.2782114710 7.5705192299
2 0.3337994183 9.0831442194
3 0.3497638577 9.5175587146
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.070800721629595
@@ 1 2 -107.015212774402755
@@ 1 3 -106.999248334965600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4354 %
Double Excitation Contribution : 4.5646 %
||T1||/||T2|| : 4.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.791091 |
| 1 1 | 2 4 | 170 | | -0.226483 |
| 1 1 | 3 4 | 171 | | 0.441309 |
| 1 1 | 6 4 | 174 | | 0.196883 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045452 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3562 %
Double Excitation Contribution : 4.6438 %
||T1||/||T2|| : 4.5315
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 | 225 | | -0.536647 |
| 2 2 | 2 1 | 226 | | -0.371660 |
| 3 3 | 1 1 | 256 | | 0.536647 |
| 3 3 | 2 1 | 257 | | 0.371660 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.009033 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009206 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.010985 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011097 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012669 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.014356 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.008728 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.008907 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.018222 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.011849 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.012831 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016002 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011427 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019699 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012977 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.009277 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.011044 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.009033 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009206 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.010985 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011097 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012669 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.014356 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.008728 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.008907 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.018222 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.011849 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.012831 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016002 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.011427 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019699 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012977 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.009277 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.011044 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.014745 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033901 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.036600 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.030450 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.039841 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.009940 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.018363 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.024970 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012850 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015965 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013036 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.009270 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.016957 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.028837 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.026311 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.028288 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.008888 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.011118 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017689 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | -0.009037 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011245 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.009980 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.015182 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014205 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.011116 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.010694 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.022173 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.018082 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029381 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.014099 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018552 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.009548 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012339 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009858 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.010694 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.011802 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.010461 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.019277 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012719 |
| 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008794 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.022173 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.011802 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.018082 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.010461 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.029381 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.019277 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.014099 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018552 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012719 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009548 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012339 |
| 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008794 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009858 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.014745 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.033901 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.036600 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.030450 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039841 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.009940 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.018363 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.024970 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012850 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015965 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013036 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.009270 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.016957 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.028837 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.026311 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028288 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.008888 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.011118 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017689 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | 0.009037 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011245 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.009980 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.015182 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014205 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.011116 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010277 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010345 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010345 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.008620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2313 %
Double Excitation Contribution : 4.7687 %
||T1||/||T2|| : 4.4688
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 | 225 | | 0.591124 |
| 2 2 | 2 1 | 226 | | 0.303883 |
| 3 3 | 1 1 | 256 | | 0.591124 |
| 3 3 | 2 1 | 257 | | 0.303883 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.009716 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.010062 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.011924 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012089 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013871 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.008991 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.014079 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.009581 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.019405 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.013753 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009337 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.017208 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021499 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.010121 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.009927 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.012098 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.009716 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010062 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011924 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012089 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013871 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.008991 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.014079 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.009581 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.019405 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.013753 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009337 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017208 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.021499 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.010121 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.009927 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.012098 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016131 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.034065 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.037533 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.030857 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.042326 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.010182 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.020210 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.026968 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013970 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017380 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.014486 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.010299 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013689 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.021103 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.019157 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021091 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.008791 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.013666 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.008880 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.026138 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.027237 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.029692 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.024042 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.032685 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015592 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.020278 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010378 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013340 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010909 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.027237 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021682 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.016058 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.014829 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.015739 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.010032 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.029692 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016058 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.024042 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.014829 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.032685 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.015739 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015592 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.020278 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.010032 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010378 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013340 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010909 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016131 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.034065 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.037533 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.030857 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.042326 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.010182 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.020210 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.026968 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013970 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017380 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.014486 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.010299 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013689 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.021103 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.019157 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021091 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.008791 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013666 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.008880 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.011283 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011283 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011283 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.011283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.008735
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.2763808367 7.5207051369
2 0.3239422353 8.8149166261
3 0.3302176474 8.9856792773
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.072631355919597
@@ 1 2 -107.025069957381334
@@ 1 3 -107.018794545227408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3632 %
Double Excitation Contribution (+/-): 0.4899 % / 1.1468 %
||T1||/||T2|| : 7.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.793144 |
| 1 1 | 2 4 | 170 | | -0.235345 |
| 1 1 | 3 4 | 171 | | 0.447423 |
| 1 1 | 6 4 | 174 | | 0.204242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006381 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.005904 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (-) 18449 | 0.005124 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006617 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006744 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007033 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008959 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008174 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011035 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.006188 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006979 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.006955 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.012853 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.008113 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.016530 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.012663 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.008096 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.006247 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.016004 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.019666 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010745 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.005553 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011619 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.006016 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.005898 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007034 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.008942 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.006973 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009232 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010886 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.006670 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.006827 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.005541 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007239 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008757 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.011758 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.014261 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015594 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018546 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013582 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.016314 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018697 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022839 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.005775 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.007800 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009201 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011857 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014260 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006149 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007277 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008360 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010971 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005650 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.006059 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | -0.005605 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.007511 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.005591 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.005356 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.006881 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.006559 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.008222 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008381 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010168 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.007972 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009741 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.010293 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.012733 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.006752 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008137 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006315 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005653 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.005541 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007239 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008757 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.011758 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.014261 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015594 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018546 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013582 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.016314 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018697 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022839 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.005775 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.007800 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009201 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011857 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014260 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006149 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007277 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008360 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010971 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005650 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.006059 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | -0.005605 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.007511 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.005591 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.005356 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.006881 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.006559 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.008222 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008381 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010168 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.007972 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009741 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.010293 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.012733 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.006752 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008137 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006315 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.005117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.4865 % / 0.8653 %
||T1||/||T2|| : 8.5426
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 | 225 | | 0.505894 |
| 2 2 | 2 1 | 226 | | 0.391043 |
| 2 2 | 3 1 | 227 | | -0.206208 |
| 3 3 | 1 1 | 256 | | 0.505894 |
| 3 3 | 2 1 | 257 | | 0.391043 |
| 3 3 | 3 1 | 258 | | -0.206208 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005088 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005132 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.004658 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005925 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.005988 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.006492 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.007482 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.008492 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005423 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.006133 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.005165 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.005965 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006550 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007502 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005328 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.005944 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007965 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009242 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005895 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006800 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.005216 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005088 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005132 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.004658 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005925 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005988 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006492 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.007482 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.008492 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.005423 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.006133 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.005165 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005965 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006550 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007502 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005328 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.005944 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007965 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.009242 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.005895 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.006800 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.005216 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.005733 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012367 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010360 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017371 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008526 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011396 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005962 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007485 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006123 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007116 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006435 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012563 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.005760 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008629 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005909 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005446 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.009855 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.011533 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.012230 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.009899 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009958 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008145 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012473 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013519 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005610 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006555 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007373 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008630 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004841 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005774 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.011533 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012360 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010529 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.005657 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009702 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.005093 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009835 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009699 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005844 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006518 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.012230 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.009899 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010529 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.005657 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008032 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005867 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005708 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009958 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008145 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009702 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005093 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005867 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006659 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012473 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013519 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009835 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009699 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005708 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.005610 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.006555 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007373 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008630 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005844 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006518 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.004841 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005774 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005733 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.012367 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010360 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017371 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.008526 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011396 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005962 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007485 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006123 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007116 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.006435 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012563 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.005760 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008629 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005909 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005446 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.004870 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004870 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004870 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | 0.004870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.004651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5528 %
Double Excitation Contribution (+/-): 0.3315 % / 1.1156 %
||T1||/||T2|| : 8.2523
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 | 225 | | 0.529731 |
| 2 2 | 2 1 | 226 | | 0.384635 |
| 3 3 | 1 1 | 256 | | -0.529731 |
| 3 3 | 2 1 | 257 | | -0.384635 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005422 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005477 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.004821 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006257 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.006051 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007104 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.007634 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.009022 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005058 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.006198 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.005361 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.006349 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006729 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007928 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005050 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.005964 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008217 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009745 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005617 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006769 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.005468 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.005422 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005477 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.004821 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006257 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.006051 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007104 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.007634 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.009022 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005058 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.006198 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.005361 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006349 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006729 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007928 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005050 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005964 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008217 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009745 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.005617 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006769 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005468 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006335 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.013372 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011130 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018435 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008991 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012015 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006274 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007866 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006436 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007399 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006598 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012660 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.005713 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008601 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005859 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005117 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.011834 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.013671 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.009314 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.014599 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007521 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012010 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012223 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015400 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005761 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007020 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007536 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009369 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.005115 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006097 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.004852 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.013671 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.014088 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.005093 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011888 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010962 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008367 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011396 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005450 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006950 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.009314 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014599 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005093 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011888 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008543 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006359 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006041 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007521 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012010 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010962 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006359 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007186 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012223 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015400 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008367 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011396 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006041 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.005761 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007020 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007536 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009369 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005450 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006950 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.005115 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006097 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004852 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.006335 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.013372 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.011130 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018435 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008991 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012015 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006274 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007866 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006436 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007399 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006598 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012660 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.005713 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008601 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005859 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005117 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005105 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005042 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005042 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.004812
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2704870345 7.3603266196
2 0.3434015793 9.3444323117
3 0.3510942336 9.5537600851
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.078525158164723
@@ 2 2 -107.005610613397053
@@ 2 3 -106.997917959038404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2387 %
Double Excitation Contribution : 4.7613 %
||T1||/||T2|| : 4.4725
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 | 125 | | 0.794993 |
| 1 2 | 2 1 | 126 | | -0.227328 |
| 1 2 | 3 1 | 127 | | 0.434407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.047166 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.057242 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.044460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4882 %
Double Excitation Contribution : 4.5118 %
||T1||/||T2|| : 4.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.753108 |
| 2 1 | 2 4 | 95 | | 0.529845 |
| 2 1 | 3 4 | 96 | | -0.231813 |
| 2 1 | 4 4 | 97 | | -0.204874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043261 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.044153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3973 %
Double Excitation Contribution : 4.6027 %
||T1||/||T2|| : 4.5526
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 | 125 | | 0.195846 |
| 1 2 | 2 1 | 126 | | 0.802659 |
| 1 2 | 3 1 | 127 | | 0.211131 |
| 1 2 | 4 1 | 128 | | 0.346053 |
| 1 2 | 7 1 | 131 | | -0.276434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.049246 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.058243 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.045110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2677292313 7.2852829770
2 0.3410466425 9.2803512236
3 0.3478033547 9.4642107148
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.081282961366909
@@ 2 2 -107.007965550125348
@@ 2 3 -107.001208837942158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4383 %
Double Excitation Contribution (+/-): 0.3933 % / 1.1684 %
||T1||/||T2|| : 7.9393
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 | 125 | | 0.793779 |
| 1 2 | 2 1 | 126 | | -0.247251 |
| 1 2 | 3 1 | 127 | | 0.438800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.4404 % / 1.1087 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.749003 |
| 2 1 | 2 4 | 95 | | 0.545667 |
| 2 1 | 3 4 | 96 | | -0.246619 |
| 2 1 | 4 4 | 97 | | -0.221725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.006133 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006552 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006547 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008651 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005933 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007462 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005561 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010367 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006550 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007064 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.012522 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.007292 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.016074 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.012168 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.006853 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007155 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008228 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011295 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.013044 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015287 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017767 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.012387 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.014480 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017903 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021557 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008125 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009332 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010998 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013163 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005634 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006652 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007653 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010038 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005546 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005845 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005074 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006853 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.008436 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.005589 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.011157 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.005686 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010925 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013220 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007425 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007856 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009040 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.007467 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012237 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.006509 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011290 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.012306 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015550 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.005634 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.008061 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009703 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005994 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007513 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.004988 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005107 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005979 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008410 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009808 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010578 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012498 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009702 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011296 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012669 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015379 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.005750 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008015 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009586 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005714 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007402 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.004983 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.005218 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.005947 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005033 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005758 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005082 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005714 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005122 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005124 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.006567 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014741 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.018747 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009259 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010507 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005054 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005653 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007406 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.006230 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.012579 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013331 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017693 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.010642 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.014425 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017732 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021723 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.008059 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.009316 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.011047 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013228 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.005700 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.006680 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006030 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.005529 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007395 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.005186 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006945 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007831 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010117 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005585 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005841 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005179 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006862 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.005662 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005489 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.3815 % / 1.1395 %
||T1||/||T2|| : 8.0466
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 | 125 | | 0.244699 |
| 1 2 | 2 1 | 126 | | 0.783330 |
| 1 2 | 3 1 | 127 | | 0.209507 |
| 1 2 | 4 1 | 128 | | 0.367978 |
| 1 2 | 7 1 | 131 | | -0.303769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.027712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2704870345 7.3603266196
2 0.3434015793 9.3444323117
3 0.3510942336 9.5537600851
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.078525158164723
@@ 3 2 -107.005610613397053
@@ 3 3 -106.997917959038389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2387 %
Double Excitation Contribution : 4.7613 %
||T1||/||T2|| : 4.4725
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 | 141 | | 0.794993 |
| 1 3 | 2 1 | 142 | | -0.227328 |
| 1 3 | 3 1 | 143 | | 0.434407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.044460 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.047166 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.057242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4882 %
Double Excitation Contribution : 4.5118 %
||T1||/||T2|| : 4.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.753108 |
| 3 1 | 2 4 | 95 | | 0.529845 |
| 3 1 | 3 4 | 96 | | -0.231813 |
| 3 1 | 4 4 | 97 | | -0.204874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.044153 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.043261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3973 %
Double Excitation Contribution : 4.6027 %
||T1||/||T2|| : 4.5526
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 | 141 | | 0.195846 |
| 1 3 | 2 1 | 142 | | 0.802659 |
| 1 3 | 3 1 | 143 | | 0.211131 |
| 1 3 | 4 1 | 144 | | 0.346053 |
| 1 3 | 7 1 | 147 | | -0.276434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.049246 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.058243 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.045110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042908
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2677292313 7.2852829770
2 0.3410466425 9.2803512236
3 0.3478033547 9.4642107148
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.081282961366909
@@ 3 2 -107.007965550125363
@@ 3 3 -107.001208837942158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4383 %
Double Excitation Contribution (+/-): 0.3933 % / 1.1684 %
||T1||/||T2|| : 7.9393
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 | 141 | | 0.793779 |
| 1 3 | 2 1 | 142 | | -0.247251 |
| 1 3 | 3 1 | 143 | | 0.438800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.4404 % / 1.1087 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.749003 |
| 3 1 | 2 4 | 95 | | 0.545667 |
| 3 1 | 3 4 | 96 | | -0.246619 |
| 3 1 | 4 4 | 97 | | -0.221725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.006133 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006552 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006547 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008651 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005933 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007462 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005561 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010367 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006550 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007064 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.012522 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.007292 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.016074 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.012168 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.006853 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007406 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.006230 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012579 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013331 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017693 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.010642 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.014425 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017732 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021723 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008059 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009316 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011047 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013228 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005700 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006680 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007831 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010117 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005585 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005841 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005179 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006862 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.008436 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.005589 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.011157 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.005686 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010925 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013220 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007425 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007856 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005979 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009808 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012498 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011296 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015379 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.005750 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009586 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007402 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.004983 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009040 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.007467 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012237 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.006509 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011290 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012306 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015550 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.005634 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008061 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009703 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005994 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007513 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.004988 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.005218 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.005947 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005082 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005714 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005033 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005758 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005124 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.006567 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014741 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.018747 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009259 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010507 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005054 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005122 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005653 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008228 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.013044 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017767 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.014480 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021557 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.009332 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013163 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.006652 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010038 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005845 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006853 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006030 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.005529 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007395 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.005662 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006808 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.005186 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006945 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007155 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.011295 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.015287 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.012387 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017903 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.008125 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010998 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.005634 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007653 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005546 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005074 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005489 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005107 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008410 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.010578 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.009702 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012669 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008015 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.3815 % / 1.1395 %
||T1||/||T2|| : 8.0466
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 | 141 | | 0.244699 |
| 1 3 | 2 1 | 142 | | 0.783330 |
| 1 3 | 3 1 | 143 | | 0.209507 |
| 1 3 | 4 1 | 144 | | 0.367978 |
| 1 3 | 7 1 | 147 | | -0.303769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.027712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.3338004537 9.0831723947
2 0.3350980492 9.1184817638
3 0.4068398961 11.0706767254
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.015211738976589
@@ 4 2 -107.013914143501523
@@ 4 3 -106.942172296539496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2194 %
Double Excitation Contribution : 4.7806 %
||T1||/||T2|| : 4.4629
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 | 96 | | 0.536267 |
| 2 3 | 2 1 | 97 | | 0.371388 |
| 3 2 | 1 1 | 65 | | 0.536266 |
| 3 2 | 2 1 | 66 | | 0.371387 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010337 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010269 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010269 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | 0.010337 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009027 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009199 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010977 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011089 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012660 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015800 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.024203 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032226 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026759 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038493 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.009373 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.018303 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024572 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012729 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015806 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013019 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009289 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013671 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020358 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026506 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021740 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030681 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.014135 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018919 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009652 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012475 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009857 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012968 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012140 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018029 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022215 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019830 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026356 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.011205 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017050 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.008867 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011097 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014345 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.008900 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.018209 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.012822 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015991 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019685 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.009270 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011036 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013671 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020358 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026506 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021740 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030681 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.014135 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018919 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.011841 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011419 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.012968 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017050 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.008867 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011097 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009832 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.008840 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.010616 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011697 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014345 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.008900 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.018209 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.012822 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015991 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019685 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011049 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015861 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018396 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016918 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021177 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013337 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008928 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.008840 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010616 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011697 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009027 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009199 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010977 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011089 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012660 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009652 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012475 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009857 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015800 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.024203 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032226 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026759 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038493 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.009374 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.018303 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024572 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011049 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015861 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018396 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016918 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021177 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.009270 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011036 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.011841 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011419 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.009329 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009832 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.009280 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012729 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015806 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013019 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009289 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013337 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008928 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012140 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018029 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022215 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.019830 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026356 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011205 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.009329 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.009280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195161
Printed all double excitations greater than 0.008746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4522 %
Double Excitation Contribution : 4.5478 %
||T1||/||T2|| : 4.5813
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 | 96 | | -0.538660 |
| 2 3 | 2 1 | 97 | | -0.370082 |
| 3 2 | 1 1 | 65 | | 0.538660 |
| 3 2 | 2 1 | 66 | | 0.370082 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010401 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010401 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010401 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010401 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009044 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009207 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011016 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011122 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012708 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013529 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.022680 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.031579 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026220 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038349 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.009268 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.018346 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024533 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012717 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015788 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013032 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009281 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013529 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020196 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026428 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021682 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030761 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.014239 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019005 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009709 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012562 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009925 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012929 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015330 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.020824 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.018766 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025763 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.011097 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016770 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.008731 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010923 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014428 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.008940 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018298 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.012890 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016064 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019775 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.009317 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011090 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.013529 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020196 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.026428 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021682 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030761 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.014239 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019005 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.008715 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.011810 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011392 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012929 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016770 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.008731 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010923 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009586 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.008758 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010933 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014428 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.008940 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.018298 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.012890 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016064 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019775 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010702 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015330 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018039 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016517 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021016 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013276 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008966 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.008758 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010933 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.009044 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009207 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011016 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011122 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012708 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.009709 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012562 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009925 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013529 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022680 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.031579 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.026220 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038349 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.009268 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018346 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024533 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010702 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.015330 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018039 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016517 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021016 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.009317 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011090 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.008715 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.011810 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011392 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.008758 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009586 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008729 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012717 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015788 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013032 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009281 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013276 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008966 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.015330 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020824 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018766 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025763 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011097 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.008758 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.008729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.008530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3571 %
Double Excitation Contribution : 4.6429 %
||T1||/||T2|| : 4.5319
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 | 96 | | -0.412192 |
| 2 3 | 2 1 | 97 | | 0.511611 |
| 2 3 | 4 1 | 99 | | -0.202112 |
| 3 2 | 1 1 | 65 | | -0.412227 |
| 3 2 | 2 1 | 66 | | 0.511656 |
| 3 2 | 4 1 | 68 | | -0.202130 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | -0.009872 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009810 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009809 |
| 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | 0.009871 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.008753 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009989 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012072 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016329 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.024899 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.018886 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029813 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015466 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018903 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.009777 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012069 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010707 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.010326 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012613 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.020331 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.014345 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.023495 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012441 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014347 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009353 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | 0.008776 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018636 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.009413 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | 0.010821 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012336 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024303 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030007 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026452 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.036499 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.009626 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.016858 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.023562 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012226 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015159 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.012223 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | -0.008941 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010805 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.008874 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010867 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011210 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012240 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.014747 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.010496 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012071 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015822 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.010325 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012612 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.020330 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.014343 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.023493 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.012440 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014346 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013188 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.008778 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017120 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011983 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015565 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018635 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.009412 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | 0.010820 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.023560 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012225 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015158 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.012222 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | -0.008940 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012241 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.014748 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.010497 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.012072 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015823 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.010329 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.010672 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012041 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009622 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020980 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024336 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021983 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029001 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.012732 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.018258 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009329 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012008 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.009214 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.008752 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009988 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009352 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.012071 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016327 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.024897 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.018884 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029810 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.015464 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018902 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009621 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020978 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024334 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021981 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028999 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.012731 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013189 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.008779 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017122 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011984 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.015566 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011409 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.011092 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011956 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013888 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | -0.009353 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.009776 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012068 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010706 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | 0.008775 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.010328 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.010671 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012040 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.018256 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009328 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012007 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.009213 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012334 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024301 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.030005 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.026450 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.036495 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.009625 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.016857 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010805 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.008873 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010866 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011209 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011409 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.011091 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011955 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013887 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | -0.009352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.008619
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.3302170610 8.9856633191
2 0.3346265027 9.1056503312
3 0.4056560320 11.0384621448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.018795131681856
@@ 4 2 -107.014385689985104
@@ 4 3 -106.943356160627232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5528 %
Double Excitation Contribution (+/-): 0.3315 % / 1.1157 %
||T1||/||T2|| : 8.2522
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 | 96 | | 0.529718 |
| 2 3 | 2 1 | 97 | | 0.384649 |
| 3 2 | 1 1 | 65 | | 0.529718 |
| 3 2 | 2 1 | 66 | | 0.384650 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005041 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005105 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005105 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.005041 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005422 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005477 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.004822 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006257 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006578 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.011045 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015445 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012845 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018863 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009038 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012097 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006280 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007811 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006428 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005254 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.008959 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009314 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012528 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007521 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010295 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012224 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014969 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005761 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006971 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007536 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009285 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005115 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006150 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004859 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005617 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006770 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007765 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010720 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009589 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013405 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005837 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008755 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005759 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006051 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007103 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.007633 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.009021 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.005361 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.006348 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006730 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007927 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008217 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009745 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.005468 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005254 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008959 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012528 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010295 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014969 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006971 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009285 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.005058 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.006199 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005050 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005964 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005617 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006770 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008755 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005759 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.004995 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006163 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006051 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007103 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.007633 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.009021 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.005361 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006348 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006730 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007927 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008217 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009745 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006322 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005093 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008569 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007973 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008367 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010656 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005450 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006799 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006163 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005422 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005477 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.004822 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006257 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006150 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004859 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006578 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011045 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015445 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012845 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018863 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009038 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012097 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006322 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008569 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007973 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010656 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005468 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005058 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006199 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005050 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005964 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.004995 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.004850 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006280 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007811 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006428 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006799 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007765 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010720 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009589 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013404 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.005837 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009314 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005093 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007521 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012224 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008367 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005115 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.004850 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005761 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007536 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.004812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.3450 % / 1.1799 %
||T1||/||T2|| : 8.0360
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 | 96 | | -0.545600 |
| 2 3 | 2 1 | 97 | | -0.376582 |
| 3 2 | 1 1 | 65 | | 0.545600 |
| 3 2 | 2 1 | 66 | | 0.376581 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005218 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005218 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005218 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005218 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005581 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005640 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.004966 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006435 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007956 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012207 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016321 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013554 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019570 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009334 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012514 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006490 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008068 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006639 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005503 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009354 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009902 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013001 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007990 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010660 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012905 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015415 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005991 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007158 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007901 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009531 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005387 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006291 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004985 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005467 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006586 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006019 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008937 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011150 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009902 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013344 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005725 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008654 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005676 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006213 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007307 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.007849 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009274 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.005501 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006530 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006906 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008141 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008449 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010017 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005616 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005503 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009354 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.013001 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010660 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015415 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007158 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009531 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006030 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005810 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.005467 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006586 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008654 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005676 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.005215 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005930 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006213 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007307 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.007849 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.009274 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.005501 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006530 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006906 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008141 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008449 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010017 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006423 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005233 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008511 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007991 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008568 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010435 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005537 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006629 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005215 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.005930 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005581 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005640 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.004966 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006435 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006291 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004985 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007956 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012207 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016321 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013554 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019570 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009334 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012514 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006423 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008511 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007991 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010435 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005616 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006030 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005810 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006490 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008068 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006639 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006629 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006019 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008937 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011150 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009902 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013344 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.005725 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009902 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005233 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007990 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012905 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008568 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005387 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.005991 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007901 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.004940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4510 %
Double Excitation Contribution (+/-): 0.3862 % / 1.1629 %
||T1||/||T2|| : 7.9722
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 | 96 | | -0.438162 |
| 2 3 | 2 1 | 97 | | 0.501319 |
| 2 3 | 4 1 | 99 | | -0.207813 |
| 3 2 | 1 1 | 65 | | -0.438155 |
| 3 2 | 2 1 | 66 | | 0.501310 |
| 3 2 | 4 1 | 68 | | -0.207810 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005302 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005461 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009902 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013240 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010615 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015929 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008154 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010089 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005209 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006419 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005675 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011419 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008207 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009565 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010814 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008699 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008325 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010858 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012598 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.005581 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006537 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006334 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007686 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.004990 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007645 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009156 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | -0.005316 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007567 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009951 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014658 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012052 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017717 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008309 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.011454 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005967 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007421 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005978 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005522 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.005575 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.006458 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.006752 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.007804 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.005550 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.005444 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.006413 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007140 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008381 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008208 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.010814 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008325 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012598 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006537 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007686 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005542 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006491 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007019 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008421 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.005891 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006447 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007649 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007645 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009156 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | -0.005316 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.011454 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005967 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007422 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005978 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005574 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006458 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.006752 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.007804 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.005550 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.005444 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.006413 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007140 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008380 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005070 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005222 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005904 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006650 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007882 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009846 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011886 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005307 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009704 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011386 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014016 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.005146 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.006300 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007100 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008843 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005863 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005302 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.004990 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005462 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009902 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013240 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.010615 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015929 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008155 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010089 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011419 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006650 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007882 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011887 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009704 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014016 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.006300 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005542 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006491 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007019 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008421 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.005890 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006447 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007649 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005638 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.004991 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006933 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005209 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006419 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005675 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005070 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005222 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005904 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008843 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005863 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007567 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009951 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014658 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012052 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017717 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008309 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009566 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009847 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008699 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005308 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005522 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005638 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.004991 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010858 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011386 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006933 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.005581 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005146 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006334 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004978
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3490121926634373
Iter. 1: Coupled cluster CC3 energy : -107.3599145601787228
Iter. 2: Coupled cluster CC3 energy : -107.3593393084386349
Iter. 3: Coupled cluster CC3 energy : -107.3594450256852895
Iter. 4: Coupled cluster CC3 energy : -107.3595185750939720
Iter. 5: Coupled cluster CC3 energy : -107.3595235838206747
Iter. 6: Coupled cluster CC3 energy : -107.3595168356336274
Iter. 7: Coupled cluster CC3 energy : -107.3595173861952929
Iter. 8: Coupled cluster CC3 energy : -107.3595179371853021
Iter. 9: Coupled cluster CC3 energy : -107.3595177508280472
Iter. 10: Coupled cluster CC3 energy : -107.3595178044640051
Iter. 11: Coupled cluster CC3 energy : -107.3595178133999610
CC3 energy converged to within 0.10D-07 is -107.359517813400
Final 2-norm of the CC vector function: 9.34913576D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.3490121927
Total CC3 energy: -107.3595178134
+--------------------------------------------+
! 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: 87940
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= 0.349764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2733706819 7.4387946578
2 0.3327839218 9.0555111541
3 0.3461620390 9.4195482410
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.086147131466291
@@ 1 2 -107.026733891634038
@@ 1 3 -107.013355774441308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1582 %
Double Excitation Contribution : 8.8418 %
||T1||/||T2|| : 3.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.773414 |
| 1 1 | 2 4 | 170 | | -0.214838 |
| 1 1 | 3 4 | 171 | | 0.435267 |
| 1 1 | 6 4 | 174 | | 0.196065 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.065759 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065261 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.065759 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2282 %
Double Excitation Contribution : 7.7718 %
||T1||/||T2|| : 3.4448
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 | 225 | | -0.526966 |
| 2 2 | 2 1 | 226 | | -0.366675 |
| 3 3 | 1 1 | 256 | | 0.526966 |
| 3 3 | 2 1 | 257 | | 0.366675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011207 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012513 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012450 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012891 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013945 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.024073 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.014381 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013844 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.026942 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.017116 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.017707 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011195 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020262 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.014328 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023247 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015217 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011207 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012513 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012450 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012891 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013945 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024073 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.014381 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013844 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026942 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.017116 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.017707 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011195 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020262 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.014328 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023247 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015217 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.024113 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053216 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.053574 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.043978 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050340 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013279 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.021054 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028351 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013878 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016538 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012622 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025438 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.040696 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.036405 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.034850 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011599 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012357 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019885 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011676 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012693 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.019671 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015802 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012593 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018923 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.036632 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.028930 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040504 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.017042 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022151 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013217 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018923 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019208 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016117 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.026393 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015261 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.036632 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019208 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.028930 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016117 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040504 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.026393 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017042 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022151 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015261 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013217 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024113 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053216 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.053574 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043978 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050340 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013279 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.021054 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028351 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013878 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016538 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012622 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025438 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.040696 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.036405 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.034850 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011599 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012357 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019885 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011676 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012693 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.019671 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015802 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.011151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | 225 | | 0.574551 |
| 2 2 | 2 1 | 226 | | 0.310724 |
| 3 3 | 1 1 | 256 | | 0.574551 |
| 3 3 | 2 1 | 257 | | 0.310724 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012060 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.012033 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013458 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013447 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013850 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.014048 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.024323 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015225 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028961 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013582 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.019056 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.011969 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.021751 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.025149 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012410 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012060 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012033 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013458 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013447 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013850 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014048 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024323 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.015225 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.028961 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013582 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.019056 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.011969 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021751 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.025149 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012410 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.026801 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.055339 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.056229 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045751 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.053756 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.013790 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023042 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030424 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014916 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017727 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013771 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022392 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.032921 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.029374 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027907 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016094 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.049722 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.050465 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.049953 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.039941 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.044857 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018427 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023863 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013859 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.050465 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.040529 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.028573 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.025687 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.022682 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012372 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.049953 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.028573 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.012486 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.039941 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.025687 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.044857 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.022682 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.018427 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023863 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012372 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013859 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.026801 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055339 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.056229 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.045751 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.053756 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013790 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.023042 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030424 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014916 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017727 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013771 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022392 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.032921 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.029374 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.027907 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.011962
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= 0.346162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273378 7.439006
2 0.332787 9.055590
3 0.346172 9.419817
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.013345883713072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1714 %
Double Excitation Contribution : 8.8286 %
||T1||/||T2|| : 3.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.773476 |
| 1 1 | 2 4 | 170 | | -0.214854 |
| 1 1 | 3 4 | 171 | | 0.435291 |
| 1 1 | 6 4 | 174 | | 0.196076 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.065675 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065220 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.065675 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2360 %
Double Excitation Contribution : 7.7640 %
||T1||/||T2|| : 3.4467
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 | 225 | | -0.527010 |
| 2 2 | 2 1 | 226 | | -0.366669 |
| 3 3 | 1 1 | 256 | | 0.527010 |
| 3 3 | 2 1 | 257 | | 0.366669 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011202 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012509 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012447 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012889 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013932 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.024050 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.014368 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013833 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.026925 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.017106 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.017697 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011189 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020254 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.014322 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023241 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015213 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011202 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012509 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012447 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012889 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013932 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024050 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.014368 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013833 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026925 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.017106 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.017697 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011189 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020254 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.014322 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023241 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015213 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.024087 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053166 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.053535 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.043949 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050321 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013275 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.021049 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028346 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013876 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016537 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012623 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025417 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.040673 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.036384 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.034838 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011595 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012354 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019881 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011675 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012690 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.019667 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015801 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012592 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018903 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.036597 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.028907 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040484 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.017037 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022145 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013215 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018903 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019190 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016103 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.026379 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015257 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.036597 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019190 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.028907 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016103 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040484 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.026379 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017037 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022145 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015257 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013215 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024087 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053166 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.053535 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043949 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050321 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013275 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.021049 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028346 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013876 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016537 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012623 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025417 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.040673 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.036384 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.034838 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011595 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012354 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019881 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011675 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012690 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.019667 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015801 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.192079
Printed all double excitations greater than 0.011146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0693 %
Double Excitation Contribution : 8.9307 %
||T1||/||T2|| : 3.1933
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 | 225 | | 0.574594 |
| 2 2 | 2 1 | 226 | | 0.310743 |
| 3 3 | 1 1 | 256 | | 0.574594 |
| 3 3 | 2 1 | 257 | | 0.310743 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012054 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.012029 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013454 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013443 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013848 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.014031 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.024295 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015210 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028938 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013572 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.019044 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.011964 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.021741 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.025140 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012406 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012054 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012029 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013454 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013443 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013848 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014031 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024295 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.015210 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.028938 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013572 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.019044 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.011964 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021741 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.025140 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012406 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.026768 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.055280 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.056179 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045716 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.053731 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.013785 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023036 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030418 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014914 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017726 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013771 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022370 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.032895 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.029352 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027896 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016091 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.049655 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.050405 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.049902 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.039905 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.044832 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018420 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023858 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013859 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.050405 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.040485 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.028547 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.025664 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.022671 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012369 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.049902 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.028547 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.012476 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.039905 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.025664 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.044832 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.022671 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.018420 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023858 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012369 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013859 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.026768 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055280 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.056179 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.045716 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.053731 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013785 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.023036 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030418 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014914 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017726 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013771 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022370 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.032895 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.029352 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.027896 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016091 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.011959 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011959 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011959 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.011959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190860
Printed all double excitations greater than 0.011954
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= 0.332787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273408 7.439820
2 0.332788 9.055614
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.026730116522302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2197 %
Double Excitation Contribution : 8.7803 %
||T1||/||T2|| : 3.2232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.773696 |
| 1 1 | 2 4 | 170 | | -0.214912 |
| 1 1 | 3 4 | 171 | | 0.435391 |
| 1 1 | 6 4 | 174 | | 0.196110 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.065367 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065066 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.065367 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.191018
Printed all double excitations greater than 0.059263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2652 %
Double Excitation Contribution : 7.7348 %
||T1||/||T2|| : 3.4538
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 | 225 | | -0.527131 |
| 2 2 | 2 1 | 226 | | -0.366691 |
| 3 3 | 1 1 | 256 | | 0.527131 |
| 3 3 | 2 1 | 257 | | 0.366691 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011190 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012504 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012444 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012896 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013870 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.023953 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.014311 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013789 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.026853 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.017062 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.017662 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011167 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020231 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.014305 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023228 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015201 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011190 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012504 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012444 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012896 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013870 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.023953 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.014311 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013789 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026853 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.017062 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.017662 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011167 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020231 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.014305 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023228 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015201 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023990 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.052979 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.053383 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.043835 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050251 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013251 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.021040 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028333 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013876 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016542 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012633 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025341 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.040570 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.036305 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.034792 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011575 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012349 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019870 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011675 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012671 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.019633 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015792 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012582 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018816 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.036455 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.028807 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040404 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.017024 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022130 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013218 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018816 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019118 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016054 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.026326 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015243 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.036455 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019118 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.028807 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016054 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040404 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.026326 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017024 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022130 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015243 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013218 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023990 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.052979 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.053383 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043835 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050251 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013251 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.021040 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028333 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013876 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016542 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012633 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025341 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.040570 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.036305 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.034792 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011575 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012349 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019870 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011675 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012671 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.019633 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015792 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.192110
Printed all double excitations greater than 0.011125
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273549 7.443657
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273550 7.443666
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 -107.085968115899078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4202 %
Double Excitation Contribution : 8.5798 %
||T1||/||T2|| : 3.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.774428 |
| 1 1 | 2 4 | 170 | | -0.215467 |
| 1 1 | 3 4 | 171 | | 0.435747 |
| 1 1 | 6 4 | 174 | | 0.196259 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.064064 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.064395 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.064064 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.064395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058583
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.330218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2720371301 7.4025068654
2 0.3247176106 8.8360156616
3 0.3300194295 8.9802854938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.087480683342633
@@ 1 2 -107.034800202805968
@@ 1 3 -107.029498383867391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4826 %
Double Excitation Contribution (+/-): 1.2413 % / 2.2761 %
||T1||/||T2|| : 5.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.787964 |
| 1 1 | 2 4 | 170 | | -0.225733 |
| 1 1 | 3 4 | 171 | | 0.447237 |
| 1 1 | 6 4 | 174 | | 0.205365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007758 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008800 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008807 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010570 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009430 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011464 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.012002 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.021319 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012697 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024137 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017441 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.011004 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007537 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020243 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023148 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012352 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011452 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011688 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012996 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009614 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011676 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012838 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007774 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016668 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018217 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.025294 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027848 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.030146 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.033314 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025429 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028207 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028528 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.033147 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008257 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008815 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009545 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010992 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015049 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017515 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008258 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009203 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012079 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007525 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007809 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009249 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007697 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009337 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009002 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010084 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013973 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015749 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016185 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018183 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014657 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016463 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015676 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018420 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008611 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010038 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007608 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007913 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008065 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016668 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018217 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.025294 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027848 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.030146 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.033314 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025429 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028207 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028528 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.033147 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008257 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008815 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009545 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010992 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015049 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017515 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008258 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009203 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012079 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007525 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007809 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009249 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007697 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009337 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009002 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010084 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013973 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015749 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016185 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018183 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014657 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016463 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015676 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018420 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008611 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010038 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007608 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007913 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.007502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5903 %
Double Excitation Contribution (+/-): 1.0245 % / 1.3852 %
||T1||/||T2|| : 6.3638
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 | 225 | | 0.507735 |
| 2 2 | 2 1 | 226 | | 0.387979 |
| 2 2 | 3 1 | 227 | | -0.199825 |
| 3 3 | 1 1 | 256 | | 0.507735 |
| 3 3 | 2 1 | 257 | | 0.387979 |
| 3 3 | 3 1 | 258 | | -0.199825 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006409 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006461 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010634 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010991 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006848 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006302 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006567 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.011733 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012702 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008071 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008770 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007494 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008330 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008680 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009633 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006813 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007401 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009798 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011080 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007039 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007927 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006409 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006461 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010634 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010991 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006848 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006302 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006567 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.011733 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012702 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008071 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008770 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007494 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008330 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008680 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009633 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006813 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007401 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009798 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011080 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007039 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007927 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009274 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018791 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015299 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022637 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010096 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013281 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006605 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007975 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010520 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009092 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015986 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006625 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009905 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006283 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006523 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019908 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022003 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008346 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021327 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016652 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017053 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013263 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017946 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018921 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006913 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008050 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009107 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010460 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006275 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022003 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008346 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022041 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.017277 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.009213 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015496 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007873 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013446 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013211 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007013 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021327 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016652 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.017277 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.009213 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011628 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008553 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006897 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017053 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013263 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015496 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007873 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008553 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009468 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017946 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018921 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013446 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013211 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006897 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006913 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008050 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009107 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010460 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007013 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007770 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006275 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009274 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.018791 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015299 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022637 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010096 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013281 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006605 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007975 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010520 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009092 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015986 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006625 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009905 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006283 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.006209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4139 %
Double Excitation Contribution (+/-): 0.6271 % / 1.9590 %
||T1||/||T2|| : 6.1375
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 | 225 | | 0.528348 |
| 2 2 | 2 1 | 226 | | 0.381944 |
| 3 3 | 1 1 | 256 | | -0.528348 |
| 3 3 | 2 1 | 257 | | -0.381944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006459 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006480 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006931 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010796 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.011941 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.006660 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007378 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006909 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012028 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013426 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007688 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008886 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007776 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008827 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008913 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010135 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006529 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007454 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010077 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011632 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006754 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007928 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006459 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006480 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006931 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.010796 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011941 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006660 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007378 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006909 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.012028 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.013426 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007688 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008886 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007776 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008827 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008913 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010135 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006529 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007454 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010077 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011632 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006754 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007928 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.010136 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020169 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016328 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023906 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010593 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013940 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006920 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008345 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010932 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009330 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016172 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006595 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009918 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.022100 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008520 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024278 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.016535 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.023884 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012927 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.019319 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017814 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021127 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007205 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008448 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009335 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011232 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006549 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008520 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024278 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008795 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.018507 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007460 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016644 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011937 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015029 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006695 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008166 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016535 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023884 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008795 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.018507 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011833 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008907 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007097 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012927 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.019319 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007460 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016644 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008907 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.009811 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017814 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021127 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011937 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015029 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007097 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007205 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.008448 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009335 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011232 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006695 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008166 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006549 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010136 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.020169 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.016328 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023906 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010593 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013940 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006920 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008345 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010932 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009330 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016172 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006595 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006433
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= 0.330019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272035 7.402440
2 0.324716 8.835969
3 0.330018 8.980238
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.029500128119651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4826 %
Double Excitation Contribution (+/-): 1.2413 % / 2.2761 %
||T1||/||T2|| : 5.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.787964 |
| 1 1 | 2 4 | 170 | | -0.225733 |
| 1 1 | 3 4 | 171 | | 0.447237 |
| 1 1 | 6 4 | 174 | | 0.205365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007758 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008800 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008807 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010570 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009430 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011464 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.012002 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.021319 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012697 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024137 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017441 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.011004 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007537 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020243 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023148 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012352 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011452 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011688 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012996 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009614 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011676 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012838 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007774 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016668 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018217 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.025294 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027848 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.030146 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.033314 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025429 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028207 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028528 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.033147 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008257 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008815 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009545 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010992 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015049 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017515 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008258 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009203 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012079 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007525 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007809 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009249 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007697 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009337 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009002 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010084 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013973 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015749 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016185 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018183 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014657 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016463 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015676 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018420 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008611 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010038 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007608 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007913 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008065 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016668 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018217 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.025294 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027848 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.030146 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.033314 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025429 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028207 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028528 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.033147 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008257 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008815 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009545 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010992 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015049 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017515 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008258 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009203 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012079 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007525 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007809 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009249 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007697 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009337 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009002 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010084 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013973 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015749 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016185 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018183 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014657 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016463 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015676 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018420 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008611 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010038 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007608 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007913 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.007502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5903 %
Double Excitation Contribution (+/-): 1.0245 % / 1.3852 %
||T1||/||T2|| : 6.3638
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 | 225 | | 0.507735 |
| 2 2 | 2 1 | 226 | | 0.387979 |
| 2 2 | 3 1 | 227 | | -0.199825 |
| 3 3 | 1 1 | 256 | | 0.507735 |
| 3 3 | 2 1 | 257 | | 0.387979 |
| 3 3 | 3 1 | 258 | | -0.199825 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006409 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006461 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010634 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010991 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006848 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006302 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006567 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.011733 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012702 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008071 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008770 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007494 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008330 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008680 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009633 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006813 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007401 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009798 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011080 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007039 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007927 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006409 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006461 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010634 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010991 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006848 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006302 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006567 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.011733 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012702 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008071 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008770 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007494 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008330 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008680 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009633 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006813 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007401 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009798 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011080 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007039 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007927 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009274 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018791 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015299 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022637 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010096 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013281 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006605 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007975 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010520 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009092 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015986 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006625 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009905 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006283 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006523 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019908 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022003 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008346 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021327 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016652 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017053 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013263 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017946 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018921 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006913 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008050 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009107 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010460 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006275 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022003 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008346 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022041 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.017277 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.009213 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015496 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007873 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013446 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013211 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007013 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021327 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016652 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.017277 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.009213 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011628 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008553 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006897 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017053 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013263 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015496 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007873 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008553 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009468 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017946 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018921 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013446 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013211 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006897 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006913 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008050 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009107 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010460 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007013 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007770 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006275 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009274 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.018791 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015299 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022637 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010096 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013281 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006605 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007975 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010520 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009092 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015986 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006625 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009905 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006283 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.006209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4139 %
Double Excitation Contribution (+/-): 0.6271 % / 1.9590 %
||T1||/||T2|| : 6.1375
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 | 225 | | 0.528348 |
| 2 2 | 2 1 | 226 | | 0.381944 |
| 3 3 | 1 1 | 256 | | -0.528348 |
| 3 3 | 2 1 | 257 | | -0.381944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006459 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006480 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006931 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010796 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.011941 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.006660 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007378 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006909 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012028 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013426 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007688 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008886 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007776 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008827 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008913 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010135 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006529 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007454 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010077 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011632 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006754 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007928 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006459 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006480 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006931 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.010796 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011941 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006660 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007378 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006909 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.012028 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.013426 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007688 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008886 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007776 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008827 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008913 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010135 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006529 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007454 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010077 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011632 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006754 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007928 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.010136 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020169 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016328 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023906 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010593 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013940 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006920 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008345 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010932 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009330 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016172 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006595 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009918 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.022100 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008520 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024278 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.016535 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.023884 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012927 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.019319 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017814 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021127 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007205 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008448 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009335 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011232 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006549 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008520 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024278 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008795 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.018507 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007460 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016644 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011937 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015029 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006695 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008166 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016535 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023884 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008795 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.018507 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011833 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008907 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007097 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012927 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.019319 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007460 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016644 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008907 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.009811 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017814 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021127 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011937 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015029 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007097 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007205 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.008448 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009335 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011232 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006695 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008166 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006549 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010136 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.020169 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.016328 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023906 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010593 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013940 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006920 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008345 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010932 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009330 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016172 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006595 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006433
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= 0.324716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272059 7.403111
2 0.324718 8.836038
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.034799390130544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4918 %
Double Excitation Contribution (+/-): 1.2376 % / 2.2706 %
||T1||/||T2|| : 5.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.788021 |
| 1 1 | 2 4 | 170 | | -0.225717 |
| 1 1 | 3 4 | 171 | | 0.447242 |
| 1 1 | 6 4 | 174 | | 0.205370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007752 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008792 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008800 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010563 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009425 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011460 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011979 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.021277 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012676 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024109 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017423 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.010993 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007532 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020228 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023136 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012345 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011452 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011670 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012982 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009603 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011668 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012834 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007771 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016623 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018170 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.025235 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027786 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.030086 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.033251 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025384 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028160 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028496 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.033112 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008248 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008807 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009539 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010985 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015040 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017506 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008256 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009202 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012077 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007510 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007795 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009232 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007689 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009327 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008981 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010062 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013943 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015717 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016156 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018152 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014632 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016438 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015660 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018402 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008606 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010033 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007598 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007903 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008059 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016623 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018170 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.025235 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027786 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.030086 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.033251 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025384 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028160 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028496 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.033112 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008248 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008807 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009539 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010985 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015040 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017506 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008256 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009202 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012077 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007510 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007795 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009232 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007689 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009327 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008981 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010062 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013943 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015717 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016156 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018152 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014632 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016438 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015660 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018402 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008606 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010033 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007598 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007903 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.007492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5944 %
Double Excitation Contribution (+/-): 1.0223 % / 1.3833 %
||T1||/||T2|| : 6.3694
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 | 225 | | 0.507763 |
| 2 2 | 2 1 | 226 | | 0.387982 |
| 2 2 | 3 1 | 227 | | -0.199821 |
| 3 3 | 1 1 | 256 | | 0.507763 |
| 3 3 | 2 1 | 257 | | 0.387982 |
| 3 3 | 3 1 | 258 | | -0.199821 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006397 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006451 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010614 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010972 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007251 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006839 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006292 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006557 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.011718 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012688 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008063 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008763 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007485 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008322 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008674 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009626 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006809 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007398 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009793 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011076 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007036 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007925 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006397 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006451 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010614 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010972 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007251 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006839 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006292 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006557 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.011718 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012688 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008063 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008763 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007485 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008322 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008674 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009626 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006809 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007398 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009793 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011076 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007036 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007925 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009259 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018764 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015281 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022622 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010092 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013277 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006604 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007975 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010508 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009085 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015976 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006623 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009903 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006283 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006520 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019865 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021964 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008330 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021293 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016625 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017032 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013246 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017930 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018905 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006909 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008046 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009104 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010457 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006275 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021964 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008330 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022008 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.017256 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.009200 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015479 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007864 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013437 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013202 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007011 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007768 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021293 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016625 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.017256 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.009200 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011618 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008546 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006894 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017032 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013246 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015479 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007864 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008546 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009459 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017930 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018905 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013437 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013202 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006894 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006909 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008046 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009104 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010457 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007011 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007768 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006275 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009259 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.018764 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015281 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022622 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010092 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013277 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006604 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007975 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010508 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009085 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015976 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006623 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009903 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006283 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.006204
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272164 7.405950
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272165 7.405983
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 -107.087352927244311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5781 %
Double Excitation Contribution (+/-): 1.1994 % / 2.2226 %
||T1||/||T2|| : 5.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.788286 |
| 1 1 | 2 4 | 170 | | -0.225936 |
| 1 1 | 3 4 | 171 | | 0.447369 |
| 1 1 | 6 4 | 174 | | 0.205438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007733 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008743 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008763 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010538 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009409 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011475 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011779 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020952 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012523 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.023865 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017286 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.010920 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007500 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020132 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023076 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012328 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011486 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011492 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012855 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009529 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011615 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012799 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007757 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016143 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017729 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024597 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027201 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.029461 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.032656 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024906 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027718 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028176 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032801 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008142 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008711 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009506 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010955 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014967 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017438 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008246 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009200 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012073 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007642 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009089 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007612 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009254 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008724 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009827 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013602 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015408 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015824 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017836 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014375 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016204 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015487 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018234 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008564 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009993 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007472 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007813 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007993 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016143 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017729 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024597 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027201 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.029461 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.032656 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024906 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027718 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028176 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032801 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008142 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008711 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009506 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010955 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014967 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017438 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008246 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009200 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012073 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007642 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009089 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007612 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009254 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008724 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009827 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013602 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015408 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015824 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017836 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014375 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016204 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015487 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018234 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008564 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009993 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007472 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007813 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.007399
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.351094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679954159 7.2925262279
2 0.3402609175 9.2589705577
3 0.3498262423 9.5192562852
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.091522397526020
@@ 2 2 -107.019256895900696
@@ 2 3 -107.009691571126396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4403 %
Double Excitation Contribution : 8.5597 %
||T1||/||T2|| : 3.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.777327 |
| 1 2 | 2 1 | 126 | | -0.220546 |
| 1 2 | 3 1 | 127 | | 0.428643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.058578 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.071471 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061291 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.073687 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.063082 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7203 %
Double Excitation Contribution : 8.2797 %
||T1||/||T2|| : 3.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.739135 |
| 2 1 | 2 4 | 95 | | 0.521015 |
| 2 1 | 3 4 | 96 | | -0.221634 |
| 2 1 | 4 4 | 97 | | -0.201604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061656 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061280 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062667 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9685 %
Double Excitation Contribution : 8.0315 %
||T1||/||T2|| : 3.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.787829 |
| 1 2 | 3 1 | 127 | | 0.206389 |
| 1 2 | 4 1 | 128 | | 0.345430 |
| 1 2 | 7 1 | 131 | | -0.270434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.072836 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.074104 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.063277 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.056680
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= 0.349826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267994 7.292485
2 0.340265 9.259072
3 0.349827 9.519265
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.009691232728230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4404 %
Double Excitation Contribution : 8.5596 %
||T1||/||T2|| : 3.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.777327 |
| 1 2 | 2 1 | 126 | | -0.220549 |
| 1 2 | 3 1 | 127 | | 0.428643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.058577 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.071470 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061290 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.073686 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.063081 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7240 %
Double Excitation Contribution : 8.2760 %
||T1||/||T2|| : 3.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.739163 |
| 2 1 | 2 4 | 95 | | 0.521016 |
| 2 1 | 3 4 | 96 | | -0.221646 |
| 2 1 | 4 4 | 97 | | -0.201591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061631 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061268 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062643 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191545
Printed all double excitations greater than 0.057536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9720 %
Double Excitation Contribution : 8.0280 %
||T1||/||T2|| : 3.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.787841 |
| 1 2 | 3 1 | 127 | | 0.206401 |
| 1 2 | 4 1 | 128 | | 0.345437 |
| 1 2 | 7 1 | 131 | | -0.270452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.072812 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.074091 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.063256 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191804
Printed all double excitations greater than 0.056668
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= 0.340265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268006 7.292811
2 0.340275 9.259367
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.019242343270392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4727 %
Double Excitation Contribution : 8.5273 %
||T1||/||T2|| : 3.2752
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 | 125 | | 0.777468 |
| 1 2 | 2 1 | 126 | | -0.220586 |
| 1 2 | 3 1 | 127 | | 0.428724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.071277 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061150 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.073587 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.062865 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7519 %
Double Excitation Contribution : 8.2481 %
||T1||/||T2|| : 3.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.739312 |
| 2 1 | 2 4 | 95 | | 0.521067 |
| 2 1 | 3 4 | 96 | | -0.221675 |
| 2 1 | 4 4 | 97 | | -0.201576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061443 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061174 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062459 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191574
Printed all double excitations greater than 0.057439
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268080 7.294815
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.091438281455083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6738 %
Double Excitation Contribution : 8.3262 %
||T1||/||T2|| : 3.3182
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 | 125 | | 0.778369 |
| 1 2 | 2 1 | 126 | | -0.220853 |
| 1 2 | 3 1 | 127 | | 0.429132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.070082 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.060277 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.072968 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.061497 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.347803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2662132990 7.2440323613
2 0.3385036611 9.2111531777
3 0.3470502730 9.4437183191
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.093304514385153
@@ 2 2 -107.021014152335411
@@ 2 3 -107.012467540386893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9790 %
Double Excitation Contribution (+/-): 0.8635 % / 2.1575 %
||T1||/||T2|| : 5.6658
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 | 125 | | 0.789498 |
| 1 2 | 2 1 | 126 | | -0.239854 |
| 1 2 | 3 1 | 127 | | 0.438626 |
| 1 2 | 6 1 | 130 | | 0.197341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.035417 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution (+/-): 0.9860 % / 2.0889 %
||T1||/||T2|| : 5.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.746857 |
| 2 1 | 2 4 | 95 | | 0.541566 |
| 2 1 | 3 4 | 96 | | -0.237354 |
| 2 1 | 4 4 | 97 | | -0.219030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015651 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016567 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023350 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024937 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028569 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031074 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022688 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024757 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026877 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030923 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010137 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011363 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013842 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016072 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007532 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008389 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011048 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009909 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016696 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.013639 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020484 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011121 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018095 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018146 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021508 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010089 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011657 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008279 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010579 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011345 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016329 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017573 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018971 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020929 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016712 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018207 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018449 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021408 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009956 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011544 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008139 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007074 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007276 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007237 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007358 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015764 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012821 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024403 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.025009 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.030893 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.019355 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024633 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026725 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031069 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.010147 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.011339 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013936 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016144 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007569 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007690 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007362 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008435 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008642 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.011152 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007063 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008077 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007095 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.007014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1569 %
Double Excitation Contribution (+/-): 0.8073 % / 2.0359 %
||T1||/||T2|| : 5.8457
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 | 125 | | 0.230163 |
| 1 2 | 2 1 | 126 | | 0.782669 |
| 1 2 | 3 1 | 127 | | 0.206273 |
| 1 2 | 4 1 | 128 | | 0.369140 |
| 1 2 | 7 1 | 131 | | -0.299306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034359 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033723
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= 0.347050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266205 7.243815
2 0.338496 9.210932
3 0.347043 9.443516
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.012474988240072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9790 %
Double Excitation Contribution (+/-): 0.8635 % / 2.1575 %
||T1||/||T2|| : 5.6658
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 | 125 | | 0.789499 |
| 1 2 | 2 1 | 126 | | -0.239850 |
| 1 2 | 3 1 | 127 | | 0.438627 |
| 1 2 | 6 1 | 130 | | 0.197342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.035417 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution (+/-): 0.9860 % / 2.0889 %
||T1||/||T2|| : 5.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.746857 |
| 2 1 | 2 4 | 95 | | 0.541566 |
| 2 1 | 3 4 | 96 | | -0.237354 |
| 2 1 | 4 4 | 97 | | -0.219030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015651 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016567 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023350 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024937 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028569 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031074 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022689 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024757 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026877 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030923 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010137 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011363 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013842 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016072 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007532 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008389 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011048 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009909 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016696 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.013639 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020484 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011121 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018095 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018146 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021508 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010089 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011657 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008279 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010579 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011345 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016329 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017573 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018971 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020929 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016712 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018207 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018449 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021408 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009956 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011544 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008139 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007074 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007276 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007237 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007358 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015764 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012821 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024403 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.025009 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.030893 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.019355 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024633 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026725 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031069 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.010147 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.011339 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013936 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016144 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007569 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007690 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007362 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008435 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008642 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.011152 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007063 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008077 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007095 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.007014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1569 %
Double Excitation Contribution (+/-): 0.8073 % / 2.0359 %
||T1||/||T2|| : 5.8457
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 | 125 | | 0.230159 |
| 1 2 | 2 1 | 126 | | 0.782670 |
| 1 2 | 3 1 | 127 | | 0.206271 |
| 1 2 | 4 1 | 128 | | 0.369141 |
| 1 2 | 7 1 | 131 | | -0.299307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034359 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033723
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= 0.338496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266218 7.244151
2 0.338513 9.211398
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.021005154691267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9903 %
Double Excitation Contribution (+/-): 0.8596 % / 2.1501 %
||T1||/||T2|| : 5.6768
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 | 125 | | 0.789550 |
| 1 2 | 2 1 | 126 | | -0.239876 |
| 1 2 | 3 1 | 127 | | 0.438654 |
| 1 2 | 6 1 | 130 | | 0.197338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.035331 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9369 %
Double Excitation Contribution (+/-): 0.9816 % / 2.0816 %
||T1||/||T2|| : 5.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.746925 |
| 2 1 | 2 4 | 95 | | 0.541593 |
| 2 1 | 3 4 | 96 | | -0.237374 |
| 2 1 | 4 4 | 97 | | -0.218986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008430 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008144 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010170 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007172 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008586 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010825 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011979 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020172 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011205 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023158 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016538 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009173 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015576 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016497 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023253 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024845 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028468 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030977 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022618 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024689 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026828 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030874 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010129 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011356 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013833 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016064 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007532 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008391 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011049 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007970 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013211 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008260 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015601 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011209 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007447 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013482 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015318 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008439 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007824 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009866 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016641 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.013595 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020428 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011094 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018054 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018116 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021477 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010082 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011650 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008278 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010535 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011304 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016270 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017519 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018912 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020872 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016667 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018166 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018418 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021378 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009949 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011538 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008139 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007063 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007267 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007225 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007349 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008009 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022042 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010504 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010360 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015692 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012768 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024311 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.024920 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.030798 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.019297 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024565 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026677 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031019 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.010140 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.011331 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013928 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016135 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007568 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007691 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007351 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008429 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008644 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.011152 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007048 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008064 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007087 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007001
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266255 7.245168
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.093262795834164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0730 %
Double Excitation Contribution (+/-): 0.8307 % / 2.0963 %
||T1||/||T2|| : 5.7588
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 | 125 | | 0.789811 |
| 1 2 | 2 1 | 126 | | -0.240121 |
| 1 2 | 3 1 | 127 | | 0.438778 |
| 1 2 | 6 1 | 130 | | 0.197378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.034704 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.351094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679954159 7.2925262279
2 0.3402609175 9.2589705577
3 0.3498262423 9.5192562852
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.091522397525978
@@ 3 2 -107.019256895900710
@@ 3 3 -107.009691571126353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4403 %
Double Excitation Contribution : 8.5597 %
||T1||/||T2|| : 3.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.777327 |
| 1 3 | 2 1 | 142 | | -0.220546 |
| 1 3 | 3 1 | 143 | | 0.428643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.063082 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061812 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.058578 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.071471 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061291 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.073687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7203 %
Double Excitation Contribution : 8.2797 %
||T1||/||T2|| : 3.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.739135 |
| 3 1 | 2 4 | 95 | | 0.521015 |
| 3 1 | 3 4 | 96 | | -0.221634 |
| 3 1 | 4 4 | 97 | | -0.201604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062667 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062164 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061656 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9685 %
Double Excitation Contribution : 8.0315 %
||T1||/||T2|| : 3.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.787829 |
| 1 3 | 3 1 | 143 | | 0.206389 |
| 1 3 | 4 1 | 144 | | 0.345430 |
| 1 3 | 7 1 | 147 | | -0.270434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.072836 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.074104 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.063277 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.056680
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= 0.349826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267994 7.292485
2 0.340265 9.259072
3 0.349827 9.519265
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.009691232728187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4404 %
Double Excitation Contribution : 8.5596 %
||T1||/||T2|| : 3.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.777327 |
| 1 3 | 2 1 | 142 | | -0.220549 |
| 1 3 | 3 1 | 143 | | 0.428643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.063081 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061812 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.058577 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.071470 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061290 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.073686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7240 %
Double Excitation Contribution : 8.2760 %
||T1||/||T2|| : 3.3291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.739163 |
| 3 1 | 2 4 | 95 | | 0.521016 |
| 3 1 | 3 4 | 96 | | -0.221646 |
| 3 1 | 4 4 | 97 | | -0.201591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062643 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062153 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061631 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191545
Printed all double excitations greater than 0.057536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9720 %
Double Excitation Contribution : 8.0280 %
||T1||/||T2|| : 3.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.787841 |
| 1 3 | 3 1 | 143 | | 0.206401 |
| 1 3 | 4 1 | 144 | | 0.345437 |
| 1 3 | 7 1 | 147 | | -0.270452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.072812 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.074091 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.063256 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191804
Printed all double excitations greater than 0.056668
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= 0.340265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268006 7.292811
2 0.340275 9.259367
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.019242343270392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4727 %
Double Excitation Contribution : 8.5273 %
||T1||/||T2|| : 3.2752
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 | 141 | | 0.777468 |
| 1 3 | 2 1 | 142 | | -0.220586 |
| 1 3 | 3 1 | 143 | | 0.428724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.062865 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061705 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.071277 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061150 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.073587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7519 %
Double Excitation Contribution : 8.2481 %
||T1||/||T2|| : 3.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.739312 |
| 3 1 | 2 4 | 95 | | 0.521067 |
| 3 1 | 3 4 | 96 | | -0.221675 |
| 3 1 | 4 4 | 97 | | -0.201576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062459 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062060 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061443 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191574
Printed all double excitations greater than 0.057439
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268080 7.294815
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.091438281455041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6738 %
Double Excitation Contribution : 8.3262 %
||T1||/||T2|| : 3.3182
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 | 141 | | 0.778369 |
| 1 3 | 2 1 | 142 | | -0.220853 |
| 1 3 | 3 1 | 143 | | 0.429132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.061497 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061007 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.070082 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.060277 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.072968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057710
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.347803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2662132990 7.2440323613
2 0.3385036611 9.2111531777
3 0.3470502730 9.4437183191
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.093304514385110
@@ 3 2 -107.021014152335411
@@ 3 3 -107.012467540386851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9790 %
Double Excitation Contribution (+/-): 0.8635 % / 2.1575 %
||T1||/||T2|| : 5.6658
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 | 141 | | 0.789498 |
| 1 3 | 2 1 | 142 | | -0.239854 |
| 1 3 | 3 1 | 143 | | 0.438626 |
| 1 3 | 6 1 | 146 | | 0.197341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.035417 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution (+/-): 0.9860 % / 2.0889 %
||T1||/||T2|| : 5.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.746857 |
| 3 1 | 2 4 | 95 | | 0.541566 |
| 3 1 | 3 4 | 96 | | -0.237354 |
| 3 1 | 4 4 | 97 | | -0.219030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015764 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012821 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024403 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.025009 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030893 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019355 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024633 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026725 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031069 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010147 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011339 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013936 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016144 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007569 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008642 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011152 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011345 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017573 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020929 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018207 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021408 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011544 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008139 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009909 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016696 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.013639 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020484 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011121 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018095 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018146 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021508 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010089 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011657 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008279 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007237 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007358 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007074 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007276 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016567 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024937 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.031074 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024757 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030923 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.011363 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016072 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007532 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.011048 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007690 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008077 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008427 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007362 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008435 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015651 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023350 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028569 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022688 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026877 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.010137 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013842 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008389 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007063 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007095 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010579 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016329 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018971 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016712 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018449 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.007014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1569 %
Double Excitation Contribution (+/-): 0.8073 % / 2.0359 %
||T1||/||T2|| : 5.8457
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 | 141 | | 0.230163 |
| 1 3 | 2 1 | 142 | | 0.782669 |
| 1 3 | 3 1 | 143 | | 0.206273 |
| 1 3 | 4 1 | 144 | | 0.369140 |
| 1 3 | 7 1 | 147 | | -0.299306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034359 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033723
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= 0.347050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266205 7.243815
2 0.338496 9.210932
3 0.347043 9.443516
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.012474988240015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9790 %
Double Excitation Contribution (+/-): 0.8635 % / 2.1575 %
||T1||/||T2|| : 5.6658
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 | 141 | | 0.789499 |
| 1 3 | 2 1 | 142 | | -0.239850 |
| 1 3 | 3 1 | 143 | | 0.438627 |
| 1 3 | 6 1 | 146 | | 0.197342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.035417 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution (+/-): 0.9860 % / 2.0889 %
||T1||/||T2|| : 5.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.746857 |
| 3 1 | 2 4 | 95 | | 0.541566 |
| 3 1 | 3 4 | 96 | | -0.237354 |
| 3 1 | 4 4 | 97 | | -0.219030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015764 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012821 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024403 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.025009 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030893 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019355 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024633 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026725 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031069 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010147 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011339 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013936 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016144 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007569 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008642 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011152 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011345 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017573 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020929 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018207 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021408 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011544 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008139 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009909 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016696 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.013639 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020484 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011121 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018095 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018146 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021508 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010089 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011657 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008279 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007237 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007358 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007074 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007276 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016567 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024937 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.031074 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024757 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030923 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.011363 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016072 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007532 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.011048 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007690 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008077 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008427 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007362 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008435 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015651 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023350 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028569 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022689 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026877 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.010137 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013842 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008389 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007063 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007095 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010579 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016329 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018971 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016712 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018449 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.007014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1569 %
Double Excitation Contribution (+/-): 0.8073 % / 2.0359 %
||T1||/||T2|| : 5.8457
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 | 141 | | 0.230159 |
| 1 3 | 2 1 | 142 | | 0.782670 |
| 1 3 | 3 1 | 143 | | 0.206271 |
| 1 3 | 4 1 | 144 | | 0.369141 |
| 1 3 | 7 1 | 147 | | -0.299307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034359 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033723
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= 0.338496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266218 7.244151
2 0.338513 9.211398
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.021005154691281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9903 %
Double Excitation Contribution (+/-): 0.8596 % / 2.1501 %
||T1||/||T2|| : 5.6768
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 | 141 | | 0.789550 |
| 1 3 | 2 1 | 142 | | -0.239876 |
| 1 3 | 3 1 | 143 | | 0.438654 |
| 1 3 | 6 1 | 146 | | 0.197338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.035331 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9369 %
Double Excitation Contribution (+/-): 0.9816 % / 2.0816 %
||T1||/||T2|| : 5.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.746925 |
| 3 1 | 2 4 | 95 | | 0.541593 |
| 3 1 | 3 4 | 96 | | -0.237374 |
| 3 1 | 4 4 | 97 | | -0.218986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008430 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008144 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010170 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007172 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008586 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010825 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011979 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020172 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011205 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023158 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016538 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009173 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015692 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012768 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024311 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.024920 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030798 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019297 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024565 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026677 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031019 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010140 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011331 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013928 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016135 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007568 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008644 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011152 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007970 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013211 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008260 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015601 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011209 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007447 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013482 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015318 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008439 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007824 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011304 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017519 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020872 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018166 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021378 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011538 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008139 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009866 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016641 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.013595 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020428 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011094 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018054 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018116 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021477 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010082 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011650 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008278 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007225 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007349 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007063 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007267 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008009 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022042 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010504 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010360 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016497 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024845 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.030977 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024689 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030874 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.011356 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016064 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007532 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.011049 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007691 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008064 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008420 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007351 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008429 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015576 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023253 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028468 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022618 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026828 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.010129 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013833 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008391 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007048 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007087 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010535 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016270 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018912 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016667 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018418 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007001
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266255 7.245168
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.093262795834121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0730 %
Double Excitation Contribution (+/-): 0.8307 % / 2.0963 %
||T1||/||T2|| : 5.7588
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 | 141 | | 0.789811 |
| 1 3 | 2 1 | 142 | | -0.240121 |
| 1 3 | 3 1 | 143 | | 0.438778 |
| 1 3 | 6 1 | 146 | | 0.197378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.034704 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034217
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.406840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3327624413 9.0549266418
2 0.3341282398 9.0920919099
3 0.4053909070 11.0312477246
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.026755372065580
@@ 4 2 -107.025389573552886
@@ 4 3 -106.954126906436855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8047 %
Double Excitation Contribution : 8.1953 %
||T1||/||T2|| : 3.3470
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 | 96 | | 0.525816 |
| 2 3 | 2 1 | 97 | | 0.365750 |
| 3 2 | 1 1 | 65 | | 0.525816 |
| 3 2 | 2 1 | 66 | | 0.365750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012523 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012453 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012855 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025010 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037927 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047993 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.039010 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049286 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012529 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021195 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028070 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013799 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016428 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012593 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024038 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035358 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043417 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034764 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042129 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016973 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022516 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013280 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015235 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017403 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026358 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031872 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027668 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033182 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012729 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019410 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011647 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014206 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024475 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.014019 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.027232 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017845 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020350 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023292 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024038 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035358 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043417 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034764 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042129 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016973 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022516 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014596 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017271 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014374 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015235 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019410 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011647 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011837 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013290 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013583 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014206 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024475 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014019 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027232 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017845 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020350 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023292 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017273 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025087 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028667 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025300 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028354 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015768 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013290 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013583 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012523 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012453 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012855 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013280 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025010 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037927 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047993 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.039010 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049286 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012529 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021195 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028070 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017273 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025087 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028667 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025300 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028354 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014596 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017271 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014374 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012229 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011837 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013799 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016428 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012593 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015768 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017403 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026358 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031872 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027668 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033182 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012729 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.011451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0040 %
Double Excitation Contribution : 7.9960 %
||T1||/||T2|| : 3.3921
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 | 96 | | -0.528554 |
| 2 3 | 2 1 | 97 | | -0.364154 |
| 3 2 | 1 1 | 65 | | 0.528553 |
| 3 2 | 2 1 | 66 | | 0.364154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012578 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012502 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012907 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024087 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037295 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047748 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038801 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049296 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012485 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021272 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028096 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013811 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016437 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012619 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024087 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035450 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043594 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034901 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042363 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017113 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022650 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013371 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015143 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015176 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024707 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030766 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026898 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032596 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012593 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019137 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011478 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014264 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.024603 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014081 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027366 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.017938 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020441 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023397 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024087 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035450 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043594 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034901 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042363 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017113 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022650 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014509 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.017165 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014294 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015143 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019137 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011478 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011613 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011736 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012780 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014264 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024603 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014081 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027366 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017938 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020441 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023397 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017021 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024707 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028408 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025000 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028230 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015712 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011736 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012780 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012578 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012502 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012907 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013371 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024087 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037296 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047748 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038801 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049296 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012485 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021272 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028096 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017021 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024707 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028408 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025000 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028230 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014509 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017165 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014294 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011736 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011613 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013811 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016437 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012619 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015712 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015176 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024707 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030766 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026898 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032596 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012593 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.011311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7659 %
Double Excitation Contribution : 8.2341 %
||T1||/||T2|| : 3.3384
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 | 96 | | -0.403551 |
| 2 3 | 2 1 | 97 | | 0.501694 |
| 2 3 | 4 1 | 99 | | -0.200180 |
| 3 2 | 1 1 | 65 | | -0.403584 |
| 3 2 | 2 1 | 66 | | 0.501735 |
| 3 2 | 4 1 | 68 | | -0.200197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019765 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028585 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038282 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.029085 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038801 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018188 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021686 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012437 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019075 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025542 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034814 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024976 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033050 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015255 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017180 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021900 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021915 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036318 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.044352 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.037499 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046309 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012612 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.019359 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026791 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013242 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015768 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011818 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015363 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.013662 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015026 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014629 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011692 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021225 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022478 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014846 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015478 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018824 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.019074 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025540 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034811 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024974 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033048 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015254 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017179 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012955 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022013 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013548 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.025132 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016465 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019610 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021898 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026789 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013240 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015767 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011817 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011693 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021227 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022480 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014847 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015480 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018826 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011737 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011947 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012230 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.019464 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034431 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.039513 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.033844 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.039360 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.015104 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021570 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012794 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019764 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028582 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038278 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029083 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038798 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018186 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021684 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019463 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034428 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.039509 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.033841 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.039356 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015102 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012956 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022015 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.013549 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.025134 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016466 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019611 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015196 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015846 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.015762 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017221 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012436 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011736 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011946 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012229 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021568 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012793 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021913 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036315 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.044349 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.037496 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046305 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012611 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019358 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015362 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.013661 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015025 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014627 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015195 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015845 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.015761 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191589
Printed all double excitations greater than 0.011478
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= 0.405391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332765 9.054994
2 0.334129 9.092121
3 0.405393 11.031313
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.954124510581991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8085 %
Double Excitation Contribution : 8.1915 %
||T1||/||T2|| : 3.3478
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 | 96 | | 0.525832 |
| 2 3 | 2 1 | 97 | | 0.365750 |
| 3 2 | 1 1 | 65 | | 0.525832 |
| 3 2 | 2 1 | 66 | | 0.365750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012523 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012452 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012855 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025000 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037913 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047976 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038998 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049278 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012526 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021193 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028067 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013798 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016427 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012592 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024026 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035342 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043401 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034752 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042120 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016971 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022514 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013279 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015233 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017398 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026351 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031862 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027661 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033176 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012728 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019408 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011646 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014199 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024464 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.014014 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.027223 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017841 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020346 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023288 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024026 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035342 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043401 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034752 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042120 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016971 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022514 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014590 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017266 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014372 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015233 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019408 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011646 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011836 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013287 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013581 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014199 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024464 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014014 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027223 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017841 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020346 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023288 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017266 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025077 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028657 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025291 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028349 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015767 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013287 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013581 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012523 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012452 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012855 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013279 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025000 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037913 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047976 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038998 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049278 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012526 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021193 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028067 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017266 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025077 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028657 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025291 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028349 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014590 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017266 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014372 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012226 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011836 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013798 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016427 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012592 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015767 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017398 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026351 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031862 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027661 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033176 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012728 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191634
Printed all double excitations greater than 0.011448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0079 %
Double Excitation Contribution : 7.9921 %
||T1||/||T2|| : 3.3930
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 | 96 | | -0.528575 |
| 2 3 | 2 1 | 97 | | -0.364149 |
| 3 2 | 1 1 | 65 | | 0.528575 |
| 3 2 | 2 1 | 66 | | 0.364149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012576 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012500 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012906 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024075 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037279 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047731 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038792 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049287 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012484 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021269 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028094 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013812 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016438 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012621 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024075 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035435 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043577 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034890 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042354 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017110 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022648 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013372 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015141 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015170 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024696 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030755 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026889 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032588 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012591 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019134 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011478 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014259 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.024593 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014076 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027358 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.017934 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020438 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023395 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024075 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035435 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043577 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034890 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042354 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017110 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022648 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014503 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.017161 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014291 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015141 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019134 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011478 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011612 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011734 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012779 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014259 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024593 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014076 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027358 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017934 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020438 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023395 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017014 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024696 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028397 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024991 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028223 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015709 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011734 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012779 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012576 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012500 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012906 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013372 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024075 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037279 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047731 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038792 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049287 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012484 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021269 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028094 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017014 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024696 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028397 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024991 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028223 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014503 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017161 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014291 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011734 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011612 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013812 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016438 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012621 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015709 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015170 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024696 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030755 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026889 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032588 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012591 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.011308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7701 %
Double Excitation Contribution : 8.2299 %
||T1||/||T2|| : 3.3393
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 | 96 | | -0.403555 |
| 2 3 | 2 1 | 97 | | 0.501704 |
| 2 3 | 4 1 | 99 | | -0.200198 |
| 3 2 | 1 1 | 65 | | -0.403588 |
| 3 2 | 2 1 | 66 | | 0.501745 |
| 3 2 | 4 1 | 68 | | -0.200214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019754 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028570 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038266 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.029075 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038793 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018185 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021684 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012437 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019064 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025528 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034798 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024966 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033042 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015252 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017178 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021897 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021906 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036306 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.044337 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.037490 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046301 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012610 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.019358 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026788 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013240 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015767 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011817 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015360 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.013659 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015023 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014628 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011687 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021216 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022471 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014842 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015475 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018822 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.019063 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025525 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034795 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024964 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033039 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015250 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017176 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012948 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022003 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013543 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.025124 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016461 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019607 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021895 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026786 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013239 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015765 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011816 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011688 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021217 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022472 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014843 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015476 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018823 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011736 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011946 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012229 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.019454 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034417 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.039498 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.033832 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.039352 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.015102 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021568 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012792 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019753 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028567 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038263 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029072 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038790 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018183 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021682 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019452 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034414 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.039494 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.033829 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.039348 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015101 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012949 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022005 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.013544 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.025126 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016463 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019608 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015195 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015842 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.015760 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017219 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012436 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011735 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011945 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012228 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021567 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012791 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021904 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036303 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.044334 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.037487 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046297 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012609 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019356 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015359 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.013658 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015022 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014626 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015194 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015841 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.015759 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.011475
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= 0.334129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332789 9.055657
2 0.334145 9.092553
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.025372640114242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9812 %
Double Excitation Contribution : 8.0188 %
||T1||/||T2|| : 3.3868
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 | 96 | | 0.526430 |
| 2 3 | 2 1 | 97 | | 0.366004 |
| 3 2 | 1 1 | 65 | | 0.526430 |
| 3 2 | 2 1 | 66 | | 0.366004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012490 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012430 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012880 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024498 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037201 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047215 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038439 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048878 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012406 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021122 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027980 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013784 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016434 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012632 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023445 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034528 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.042541 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034124 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041673 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016900 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022417 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013281 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015174 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017138 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025958 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031418 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027335 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032928 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012689 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019345 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011641 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013856 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023935 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.013779 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.026827 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017645 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020209 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023200 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023445 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034528 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.042541 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034124 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041673 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016900 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022417 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014285 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017032 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014280 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015174 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019345 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011641 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011771 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013180 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013516 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013856 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.023935 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013779 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.026827 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017645 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020209 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023200 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016972 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024640 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028168 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024935 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028079 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015700 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013180 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013516 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012490 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012430 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012880 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013281 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024498 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037201 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047215 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038439 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048878 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012406 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021122 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027980 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016972 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024640 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028168 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024935 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028079 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014285 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017032 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014280 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012117 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011771 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013784 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016434 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012632 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015700 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017138 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025958 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031418 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027335 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032928 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012689 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191814
Printed all double excitations greater than 0.011327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1850 %
Double Excitation Contribution : 7.8150 %
||T1||/||T2|| : 3.4345
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 | 96 | | -0.529170 |
| 2 3 | 2 1 | 97 | | -0.364396 |
| 3 2 | 1 1 | 65 | | 0.529170 |
| 3 2 | 2 1 | 66 | | 0.364396 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011217 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012543 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012477 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012930 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023478 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036515 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.046952 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038218 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048883 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012361 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021197 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028005 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013797 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016445 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012661 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023478 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034603 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.042705 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034253 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041903 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017038 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022551 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013375 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015082 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014794 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024240 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030295 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026547 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032337 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012552 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019068 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011471 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013917 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.024064 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013841 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.026963 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.017739 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020301 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023308 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023478 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034603 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.042705 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034253 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041903 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017038 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022551 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014204 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.016930 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014200 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015082 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019068 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011471 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011552 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011623 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012724 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013917 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024064 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013841 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.026963 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017739 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020301 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023308 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016707 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024240 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.027898 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024624 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027950 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015642 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011623 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012724 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011217 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012543 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012477 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012930 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013375 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.023478 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036515 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046952 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038218 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048883 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012361 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021197 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028005 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016707 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024240 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027898 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024624 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027950 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014204 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016930 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014200 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011623 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011552 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013797 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016445 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012661 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015642 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014794 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024240 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030295 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026547 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032337 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012552 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.192026
Printed all double excitations greater than 0.011182
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332788 9.055614
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.026730112789124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9812 %
Double Excitation Contribution : 8.0188 %
||T1||/||T2|| : 3.3868
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 | 96 | | 0.526430 |
| 2 3 | 2 1 | 97 | | 0.366004 |
| 3 2 | 1 1 | 65 | | 0.526430 |
| 3 2 | 2 1 | 66 | | 0.366004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012490 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012430 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012880 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024498 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037201 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047215 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038439 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048878 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012406 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021122 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027980 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013784 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016434 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012632 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023445 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034528 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.042541 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034124 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041673 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016900 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022417 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013281 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015174 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017138 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025958 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031418 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027335 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032928 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012689 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019345 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011641 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013856 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023935 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.013779 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.026827 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017645 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020209 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023200 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023445 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034528 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.042541 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034124 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041673 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016900 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022417 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014285 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017032 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014280 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015174 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019345 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011641 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011771 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013180 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013516 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013856 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.023935 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013779 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.026827 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017645 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020209 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023200 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016972 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024640 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028168 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024935 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028079 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015700 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013180 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013516 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012490 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012430 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012880 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013281 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024498 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037201 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047215 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038439 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048878 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012406 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021122 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027980 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016972 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024640 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028168 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024935 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028079 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014285 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017032 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014280 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012117 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011771 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013784 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016434 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012632 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015700 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017138 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025958 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031418 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027335 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032928 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012689 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191814
Printed all double excitations greater than 0.011327
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.405656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3300319834 8.9806271015
2 0.3338537997 9.0846240124
3 0.4044609950 11.0059435326
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.029485830012135
@@ 4 2 -107.025664013742485
@@ 4 3 -106.955056818412118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3454 %
Double Excitation Contribution (+/-): 0.6454 % / 2.0092 %
||T1||/||T2|| : 6.0556
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 | 96 | | 0.528325 |
| 2 3 | 2 1 | 97 | | 0.381688 |
| 3 2 | 1 1 | 65 | | 0.528325 |
| 3 2 | 2 1 | 66 | | 0.381688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011962 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018535 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023768 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019329 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024619 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010640 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014070 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006928 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008259 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010843 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008806 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016784 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016988 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021210 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013252 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016999 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018084 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020910 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007256 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008499 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009399 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011229 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006648 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006786 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007959 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007864 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012770 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016039 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013941 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017093 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006673 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010066 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006685 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007118 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011093 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012231 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006563 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007040 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012261 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013649 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007889 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008940 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008999 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010220 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010139 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011693 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010843 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016784 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021210 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016999 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020910 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008499 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011229 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006823 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007535 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007816 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009009 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006580 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007503 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006786 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007959 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010066 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006573 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007306 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006685 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007118 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011093 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012231 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006563 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007040 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012261 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013649 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007889 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008940 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008999 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010220 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010139 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011693 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006711 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011373 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009008 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013925 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007613 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012425 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012095 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014387 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006734 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008086 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006573 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007306 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011962 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018535 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023768 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019329 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024619 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010640 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014070 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008806 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006711 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011373 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013925 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012425 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014387 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006823 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007535 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007816 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009009 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006580 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007503 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006928 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008259 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008086 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007864 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012770 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016039 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013941 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017093 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006673 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016988 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009008 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013252 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007613 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018084 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012095 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007256 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009399 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.006517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2213 %
Double Excitation Contribution (+/-): 0.6814 % / 2.0974 %
||T1||/||T2|| : 5.9150
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 | 96 | | -0.542356 |
| 2 3 | 2 1 | 97 | | -0.374636 |
| 3 2 | 1 1 | 65 | | 0.542355 |
| 3 2 | 2 1 | 66 | | 0.374636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012872 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019526 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024745 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020106 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025448 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010964 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014503 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007133 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008498 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011225 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009431 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017362 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017936 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021907 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013984 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017530 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019017 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021510 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007528 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008717 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009843 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011512 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006791 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007804 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008846 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013395 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016300 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014097 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017036 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009978 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006893 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007333 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011430 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012610 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006760 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007239 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012629 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014046 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008109 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009201 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009242 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010493 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010419 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012009 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011225 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017362 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021907 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017530 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021510 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008717 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011512 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006699 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007424 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007701 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008863 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007372 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007804 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009978 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006720 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007002 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006893 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007333 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011430 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012610 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006760 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007239 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012629 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014046 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008109 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009201 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009242 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010493 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010419 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012009 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006681 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011375 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009256 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013802 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007859 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012385 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012408 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014160 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006886 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007930 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006720 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007002 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006791 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012872 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019526 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024745 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020106 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025448 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010964 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014503 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009431 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006681 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011375 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013802 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012385 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014160 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006699 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007424 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007701 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008863 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007372 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007133 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008498 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007930 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008846 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013395 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016300 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014097 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017036 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017936 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009256 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013984 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007859 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019017 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012408 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007528 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009843 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0220 %
Double Excitation Contribution (+/-): 0.8459 % / 2.1322 %
||T1||/||T2|| : 5.7078
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 | 96 | | -0.430477 |
| 2 3 | 2 1 | 97 | | 0.500839 |
| 2 3 | 4 1 | 99 | | -0.208077 |
| 3 2 | 1 1 | 65 | | -0.430470 |
| 3 2 | 2 1 | 66 | | 0.500830 |
| 3 2 | 4 1 | 68 | | -0.208074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.010159 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015881 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020434 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015880 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020757 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009634 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011598 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.009313 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023301 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014889 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017295 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018616 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016022 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.013972 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016026 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017764 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007000 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008057 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007817 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009236 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009379 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010932 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011725 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016900 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.022043 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.018070 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022954 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009710 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013295 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007865 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.007013 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007292 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010359 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011288 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010969 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011966 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007006 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007900 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007283 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008266 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008784 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010023 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009313 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014889 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018616 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013972 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017764 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008058 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009236 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009889 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010946 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011071 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012539 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007214 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008204 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008546 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009784 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009379 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010932 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013295 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007865 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010359 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011288 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010969 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011966 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007006 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007900 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007283 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008266 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008784 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010023 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011354 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014971 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017855 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.019594 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008980 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015864 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016640 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019379 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.007599 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008809 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010644 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010159 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015881 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020434 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015880 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020758 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009634 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011598 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023301 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011354 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014971 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.019594 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015864 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019379 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007599 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009889 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010945 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011071 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012538 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007214 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008204 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008546 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009783 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.008152 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007273 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008748 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010644 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011725 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016900 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.022044 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.018070 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022954 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009710 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017295 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017855 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016022 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008980 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.007013 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007292 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.008152 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007273 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016026 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016640 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008748 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007000 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007817 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.006903
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= 0.404461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330020 8.980307
2 0.333842 9.084316
3 0.404464 11.006037
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.955053379232041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3453 %
Double Excitation Contribution (+/-): 0.6454 % / 2.0093 %
||T1||/||T2|| : 6.0555
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 | 96 | | 0.528351 |
| 2 3 | 2 1 | 97 | | 0.381657 |
| 3 2 | 1 1 | 65 | | 0.528350 |
| 3 2 | 2 1 | 66 | | 0.381657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011964 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018537 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023771 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019332 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024621 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010641 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014070 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006928 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008259 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010845 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008810 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016787 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016990 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021213 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013254 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017001 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018085 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020913 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007256 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008500 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009399 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011230 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006648 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006785 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007958 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007863 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012767 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016036 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013939 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017090 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006672 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010065 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006686 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007119 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011095 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012233 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006564 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007041 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012262 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013650 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007890 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008941 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009000 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010220 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010139 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011694 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010845 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016787 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021213 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017001 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020913 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008500 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011230 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006822 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007534 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007815 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009008 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006579 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007502 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006785 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007958 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010065 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006572 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007306 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006686 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007119 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011095 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012233 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006564 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007041 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012262 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013650 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007890 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008941 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009000 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010220 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010139 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011694 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006709 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011371 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009005 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013922 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007612 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012423 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012093 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014386 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006732 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008086 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006572 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007306 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011964 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018537 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023771 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019332 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024621 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010641 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014070 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008810 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006709 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011371 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013922 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012423 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014386 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006822 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007534 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007815 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009008 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006579 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007502 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006928 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008259 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008086 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007863 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012767 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016036 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013939 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017090 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006672 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016990 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009005 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013254 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007612 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018085 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012093 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007256 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009399 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.006517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2213 %
Double Excitation Contribution (+/-): 0.6814 % / 2.0974 %
||T1||/||T2|| : 5.9150
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 | 96 | | -0.542356 |
| 2 3 | 2 1 | 97 | | -0.374636 |
| 3 2 | 1 1 | 65 | | 0.542356 |
| 3 2 | 2 1 | 66 | | 0.374636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012872 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019526 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024745 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020106 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025448 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010964 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014503 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007133 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008498 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011225 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009431 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017362 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017936 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021907 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013984 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017530 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019017 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021510 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007528 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008717 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009843 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011512 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006791 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007804 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008846 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013395 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016300 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014097 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017036 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009978 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006893 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007333 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011430 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012610 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006760 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007239 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012629 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014046 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008109 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009201 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009242 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010493 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010419 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012009 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011225 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017362 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021907 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017530 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021510 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008717 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011512 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006699 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007424 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007701 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008863 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007372 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007804 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009978 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006720 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007002 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006893 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007333 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011430 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012610 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006760 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007239 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012629 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014046 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008109 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009201 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009242 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010493 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010419 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012009 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006681 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011375 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009256 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013802 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007859 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012385 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012408 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014160 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006886 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007930 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006720 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007002 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006791 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012872 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019526 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024745 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020106 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025448 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010964 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014503 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009431 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006681 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011375 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013802 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012385 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014160 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006699 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007424 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007701 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008863 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007372 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007133 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008498 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007930 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008846 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013395 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016300 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014097 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017036 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017936 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009256 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013984 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007859 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019017 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012408 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007528 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009843 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0235 %
Double Excitation Contribution (+/-): 0.8454 % / 2.1311 %
||T1||/||T2|| : 5.7093
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 | 96 | | -0.430488 |
| 2 3 | 2 1 | 97 | | 0.500829 |
| 2 3 | 4 1 | 99 | | -0.208097 |
| 3 2 | 1 1 | 65 | | -0.430481 |
| 3 2 | 2 1 | 66 | | 0.500821 |
| 3 2 | 4 1 | 68 | | -0.208093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.010153 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015876 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020426 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015874 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020753 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009633 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011598 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.009308 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023290 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014881 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017289 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018606 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016017 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.013967 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016024 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017758 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007000 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008056 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007817 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009234 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009377 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010931 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011721 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016893 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.022035 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.018063 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022948 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009708 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013293 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007864 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.007014 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007294 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010355 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011283 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010966 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011962 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007004 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007898 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007281 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008264 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008783 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010022 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009308 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014881 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018606 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013967 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017758 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008056 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009234 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009885 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010942 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011068 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012536 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007212 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008201 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008544 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009781 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009377 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010931 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013293 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007864 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010355 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011283 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010965 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011962 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007004 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007898 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007281 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008264 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008783 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010022 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011350 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014965 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017848 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.019589 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008975 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015859 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016634 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019376 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.007598 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008806 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010643 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010153 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015876 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020426 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015874 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020753 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009633 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011598 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023290 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011350 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014965 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.019590 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015859 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019377 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007598 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009885 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010941 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011068 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012536 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007212 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008201 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008544 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009781 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.008153 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007272 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008749 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010643 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011722 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016893 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.022036 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.018063 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022949 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009708 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017289 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017848 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016018 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008975 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.007014 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007294 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.008153 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007272 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016024 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016634 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008749 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007000 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007817 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
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= 0.333842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330023 8.980375
2 0.333857 9.084712
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.025660772628811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4107 %
Double Excitation Contribution (+/-): 0.6282 % / 1.9611 %
||T1||/||T2|| : 6.1336
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 | 96 | | 0.528506 |
| 2 3 | 2 1 | 97 | | 0.381774 |
| 3 2 | 1 1 | 65 | | 0.528506 |
| 3 2 | 2 1 | 66 | | 0.381774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006460 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011651 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018135 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023359 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019027 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024398 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010596 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014014 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006915 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008256 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010489 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008544 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016332 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016567 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020755 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012951 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016664 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017835 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020672 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007211 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008457 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009342 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011172 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006644 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006752 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007926 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007662 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012519 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015788 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013752 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016952 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006649 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010027 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006492 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006944 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010816 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011961 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006918 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012045 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013444 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007785 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008837 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008920 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010144 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010084 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011641 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010489 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020755 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016664 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020672 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008457 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011172 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006662 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007381 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007689 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008888 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006528 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007453 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006752 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007926 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010027 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006498 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007267 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006492 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006944 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010816 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011961 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006918 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012045 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013444 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007785 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008837 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008920 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010144 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010084 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011641 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006487 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011099 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008802 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013655 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007466 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012221 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011942 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014240 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006695 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008047 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006498 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007267 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006460 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006644 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011651 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018135 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023359 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019027 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024398 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010596 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014014 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008544 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006487 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011099 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013655 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012221 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014240 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006662 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007381 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007689 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008888 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006528 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007453 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006915 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008256 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008047 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007662 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012519 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015788 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013752 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016952 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006649 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016567 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008802 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012951 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007466 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017835 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011942 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007211 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009342 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.006436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2883 %
Double Excitation Contribution (+/-): 0.6630 % / 2.0486 %
||T1||/||T2|| : 5.9898
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 | 96 | | -0.542662 |
| 2 3 | 2 1 | 97 | | -0.374668 |
| 3 2 | 1 1 | 65 | | 0.542661 |
| 3 2 | 2 1 | 66 | | 0.374668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006632 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012593 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019138 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024330 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019802 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025224 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010920 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014450 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007123 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008499 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010866 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009155 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016905 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017498 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021445 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013673 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017189 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018761 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021266 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007484 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008676 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009785 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011456 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006790 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006628 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007770 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008699 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013174 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016057 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013916 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016896 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009939 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006693 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007153 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011142 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012331 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006625 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007113 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012405 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013834 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008001 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009095 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009162 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010417 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010366 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011957 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010866 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016905 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021445 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017189 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021266 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008676 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011456 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007268 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007572 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008738 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007321 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006628 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007770 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009939 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006655 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006964 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006693 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007153 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011142 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012331 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006625 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007113 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012405 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013834 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008001 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009095 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009162 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010417 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010366 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011957 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011114 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009045 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013540 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007714 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012190 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012253 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014016 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006846 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007892 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006655 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006964 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006632 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006790 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012593 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019138 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024330 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019802 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025224 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010920 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014450 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009155 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011114 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013540 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012190 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014016 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007268 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007572 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008738 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007321 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007123 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008499 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007892 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008699 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013174 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016057 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013916 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016896 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017498 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009045 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013673 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007714 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018761 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012253 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007484 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009785 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.006587
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330018 8.980248
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.029499748404561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4136 %
Double Excitation Contribution (+/-): 0.6274 % / 1.9590 %
||T1||/||T2|| : 6.1371
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 | 96 | | 0.528521 |
| 2 3 | 2 1 | 97 | | 0.381776 |
| 3 2 | 1 1 | 65 | | 0.528521 |
| 3 2 | 2 1 | 66 | | 0.381776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006460 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011635 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018112 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023333 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019011 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024387 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010592 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014011 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006914 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008256 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010474 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008531 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016313 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016544 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020733 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012937 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016650 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017823 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020660 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007208 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008453 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009339 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011169 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006644 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006751 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007925 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007657 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012509 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015777 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013744 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016949 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006648 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010027 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006485 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006936 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010802 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011946 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006911 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012034 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013432 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007778 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008830 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008915 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010139 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010080 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011637 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010474 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016313 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020733 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016650 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020660 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008453 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011169 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006657 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007376 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007685 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008883 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006526 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007451 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006751 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007925 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010027 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006497 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007268 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006485 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006936 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010802 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011946 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006911 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012034 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013432 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007778 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008830 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008915 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010139 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010080 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011637 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006482 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011091 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008792 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013647 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007459 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012215 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011935 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014237 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006693 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008047 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006497 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007268 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006460 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006644 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011635 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018112 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023333 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019011 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024387 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010592 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014011 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008531 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006482 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011091 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013647 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012215 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014237 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006657 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007376 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007685 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008883 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006526 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007451 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006914 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008256 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008047 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007657 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012509 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015777 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013744 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016949 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006648 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016544 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008792 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012937 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007459 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017823 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011935 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007208 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009339 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006433
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9773941788
Total MP2 energy: -107.3483377209
Total CC2 energy: -107.3521816434
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2380654 | 6.47809 | 52249.320 | 92.27 |
| ^1A1 | 2 | 0.3042416 | 8.27884 | 66773.315 | 92.66 |
| ^1A1 | 3 | 0.3106598 | 8.45348 | 68181.938 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2372932 | 6.45708 | 52079.831 | 96.88 |
| ^3A1 | 2 | 0.2988017 | 8.13081 | 65579.382 | 97.54 |
| ^3A1 | 3 | 0.3026465 | 8.23543 | 66423.218 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2379484 | 6.47491 | 52223.641 | 92.31 |
| ^1B1 | 2 | 0.3056784 | 8.31793 | 67088.647 | 92.31 |
| ^1B1 | 3 | 0.3181113 | 8.65625 | 69817.358 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2373762 | 6.45934 | 52098.057 | 97.23 |
| ^3B1 | 2 | 0.3046541 | 8.29006 | 66863.845 | 97.00 |
| ^3B1 | 3 | 0.3162080 | 8.60446 | 69399.623 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2379484 | 6.47491 | 52223.641 | 92.31 |
| ^1B2 | 2 | 0.3056784 | 8.31793 | 67088.647 | 92.31 |
| ^1B2 | 3 | 0.3181113 | 8.65625 | 69817.358 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2373762 | 6.45934 | 52098.057 | 97.23 |
| ^3B2 | 2 | 0.3046541 | 8.29006 | 66863.845 | 97.00 |
| ^3B2 | 3 | 0.3162080 | 8.60446 | 69399.623 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3042419 | 8.27884 | 66773.376 | 92.38 |
| ^1A2 | 2 | 0.3054397 | 8.31144 | 67036.259 | 92.62 |
| ^1A2 | 3 | 0.3705911 | 10.08430 | 81335.353 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3026439 | 8.23536 | 66422.662 | 97.38 |
| ^3A2 | 2 | 0.3051693 | 8.30408 | 66976.915 | 97.25 |
| ^3A2 | 3 | 0.3698114 | 10.06308 | 81164.214 | 97.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1141162209
2 ^1A1 -107.0479400300
3 ^1A1 -107.0415218716
1 ^3A1 -107.1148884730
2 ^3A1 -107.0533799884
3 ^3A1 -107.0495351921
1 ^1B1 -107.1142332247
2 ^1B1 -107.0465032722
3 ^1B1 -107.0340703530
1 ^3B1 -107.1148054274
2 ^3B1 -107.0475275479
3 ^3B1 -107.0359736929
1 ^1B2 -107.1142332247
2 ^1B2 -107.0465032722
3 ^1B2 -107.0340703530
1 ^3B2 -107.1148054274
2 ^3B2 -107.0475275479
3 ^3B2 -107.0359736929
1 ^1A2 -107.0479397516
2 ^1A2 -107.0467419704
3 ^1A2 -106.9815905059
1 ^3A2 -107.0495377226
2 ^3A2 -107.0470123608
3 ^3A2 -106.9823702692
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.3521816434
Total CCSD energy: -107.3490121927
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2782115 | 7.57052 | 61060.359 | 95.44 |
| ^1A1 | 2 | 0.3337994 | 9.08314 | 73260.504 | 95.36 |
| ^1A1 | 3 | 0.3497639 | 9.51756 | 76764.293 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2763808 | 7.52071 | 60658.582 | 98.36 |
| ^3A1 | 2 | 0.3239422 | 8.81492 | 71097.102 | 98.65 |
| ^3A1 | 3 | 0.3302176 | 8.98568 | 72474.396 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2704870 | 7.36033 | 59365.042 | 95.24 |
| ^1B1 | 2 | 0.3434016 | 9.34443 | 75367.934 | 95.49 |
| ^1B1 | 3 | 0.3510942 | 9.55376 | 77056.277 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2677292 | 7.28528 | 58759.774 | 98.44 |
| ^3B1 | 2 | 0.3410466 | 9.28035 | 74851.085 | 98.45 |
| ^3B1 | 3 | 0.3478034 | 9.46421 | 76334.012 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2704870 | 7.36033 | 59365.042 | 95.24 |
| ^1B2 | 2 | 0.3434016 | 9.34443 | 75367.934 | 95.49 |
| ^1B2 | 3 | 0.3510942 | 9.55376 | 77056.277 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2677292 | 7.28528 | 58759.774 | 98.44 |
| ^3B2 | 2 | 0.3410466 | 9.28035 | 74851.085 | 98.45 |
| ^3B2 | 3 | 0.3478034 | 9.46421 | 76334.012 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3338005 | 9.08317 | 73260.731 | 95.22 |
| ^1A2 | 2 | 0.3350980 | 9.11848 | 73545.520 | 95.45 |
| ^1A2 | 3 | 0.4068399 | 11.07068 | 89291.035 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3302171 | 8.98566 | 72474.267 | 98.55 |
| ^3A2 | 2 | 0.3346265 | 9.10565 | 73442.028 | 98.48 |
| ^3A2 | 3 | 0.4056560 | 11.03846 | 89031.207 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0708007216
2 ^1A1 -107.0152127744
3 ^1A1 -106.9992483350
1 ^3A1 -107.0726313559
2 ^3A1 -107.0250699574
3 ^3A1 -107.0187945452
1 ^1B1 -107.0785251582
2 ^1B1 -107.0056106134
3 ^1B1 -106.9979179590
1 ^3B1 -107.0812829614
2 ^3B1 -107.0079655501
3 ^3B1 -107.0012088379
1 ^1B2 -107.0785251582
2 ^1B2 -107.0056106134
3 ^1B2 -106.9979179590
1 ^3B2 -107.0812829614
2 ^3B2 -107.0079655501
3 ^3B2 -107.0012088379
1 ^1A2 -107.0152117390
2 ^1A2 -107.0139141435
3 ^1A2 -106.9421722965
1 ^3A2 -107.0187951317
2 ^3A2 -107.0143856900
3 ^3A2 -106.9433561606
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.3490121927
Total CC3 energy: -107.3595178134
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2735497 | 7.44367 | 60037.218 | 91.42 |
| ^1A1 | 2 | 0.3327877 | 9.05561 | 73038.456 | 92.27 |
| ^1A1 | 3 | 0.3461719 | 9.41982 | 75975.956 | 91.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2721649 | 7.40598 | 59733.288 | 96.58 |
| ^3A1 | 2 | 0.3247184 | 8.83604 | 71267.456 | 97.59 |
| ^3A1 | 3 | 0.3300177 | 8.98024 | 72430.509 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2680795 | 7.29482 | 58836.656 | 91.67 |
| ^1B1 | 2 | 0.3402755 | 9.25937 | 74681.833 | 91.75 |
| ^1B1 | 3 | 0.3498266 | 9.51927 | 76778.059 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2662550 | 7.24517 | 58436.221 | 97.07 |
| ^3B1 | 2 | 0.3385127 | 9.21140 | 74294.940 | 96.94 |
| ^3B1 | 3 | 0.3470428 | 9.44352 | 76167.095 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2680795 | 7.29482 | 58836.656 | 91.67 |
| ^1B2 | 2 | 0.3402755 | 9.25937 | 74681.833 | 91.75 |
| ^1B2 | 3 | 0.3498266 | 9.51927 | 76778.059 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2662550 | 7.24517 | 58436.221 | 97.07 |
| ^3B2 | 2 | 0.3385127 | 9.21140 | 74294.940 | 96.94 |
| ^3B2 | 3 | 0.3470428 | 9.44352 | 76167.095 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3327877 | 9.05561 | 73038.457 | 91.98 |
| ^1A2 | 2 | 0.3341452 | 9.09255 | 73336.388 | 92.19 |
| ^1A2 | 3 | 0.4053933 | 11.03131 | 88973.545 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3300181 | 8.98025 | 72430.592 | 97.41 |
| ^3A2 | 2 | 0.3338570 | 9.08471 | 73273.150 | 97.29 |
| ^3A2 | 3 | 0.4044644 | 11.00604 | 88769.682 | 97.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0859681159
2 ^1A1 -107.0267301165
3 ^1A1 -107.0133458837
1 ^3A1 -107.0873529272
2 ^3A1 -107.0347993901
3 ^3A1 -107.0295001281
1 ^1B1 -107.0914382815
2 ^1B1 -107.0192423433
3 ^1B1 -107.0096912327
1 ^3B1 -107.0932627958
2 ^3B1 -107.0210051547
3 ^3B1 -107.0124749882
1 ^1B2 -107.0914382815
2 ^1B2 -107.0192423433
3 ^1B2 -107.0096912327
1 ^3B2 -107.0932627958
2 ^3B2 -107.0210051547
3 ^3B2 -107.0124749882
1 ^1A2 -107.0267301128
2 ^1A2 -107.0253726401
3 ^1A2 -106.9541245106
1 ^3A2 -107.0294997484
2 ^3A2 -107.0256607726
3 ^3A2 -106.9550533792
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 50882.246 16252.663
Date and time (Linux) : Thu Jan 23 02:52:29 2020
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 8 minutes 9 seconds
Total wall time used in DALTON: 4 hours 30 minutes 55 seconds
Date and time (Linux) : Thu Jan 23 02:52:29 2020
Host name : nazare078.cluster
Reference in New Issue Copy Permalink