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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) : Thu Jan 23 07:32:09 2020
Host name : nazare066.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 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.80909068 Isotope 1
3 : 0.00000000 0.00000000 -2.19090932 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1909093222
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.913317 0.000000 1.000000 0.000000
IC 12.913317 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39136.27 MHz ( 1.305445 cm-1)
@ Nuclear repulsion energy : 9.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.70908813 1.80232214 6.01189955
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.12 seconds
Total CPU time used in HERMIT: 4.41 seconds
Total wall time used in HERMIT: 1.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383097 -2.496950 -1.598498 -0.721150 -0.182008
-0.107498
Huckel EWMO eigenvalues for symmetry : 2
-0.735913 -0.124087
Huckel EWMO eigenvalues for symmetry : 3
-0.735913 -0.124087
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:32:10 2020
Host name : nazare066.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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -106.882237873 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974855
@ MULPOP Li 0.89; F -0.89;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.964720007 9.21D-01 -8.25D-02 4 1 1 0
Virial theorem: -V/T = 2.015238
@ MULPOP Li 0.57; F -0.57;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.989774630 7.70D-02 -2.51D-02 4 1 1 0
Virial theorem: -V/T = 2.000764
@ MULPOP Li 0.57; F -0.57;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.990500254 2.37D-02 -7.26D-04 4 1 1 0
Virial theorem: -V/T = 2.000089
@ MULPOP Li 0.55; F -0.55;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.990573460 3.90D-03 -7.32D-05 4 1 1 0
Virial theorem: -V/T = 2.000289
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 6 -106.990577751 7.60D-04 -4.29D-06 4 1 1 0
Virial theorem: -V/T = 2.000285
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 7 -106.990577916 1.55D-04 -1.66D-07 4 1 1 0
Virial theorem: -V/T = 2.000285
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 8 -106.990577919 3.99D-05 -3.12D-09 4 1 1 0
Virial theorem: -V/T = 2.000287
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 9 -106.990577920 6.64D-06 -2.44D-10 4 1 1 0
Virial theorem: -V/T = 2.000287
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 10 -106.990577920 1.19D-06 -9.19D-12 4 1 1 0
Virial theorem: -V/T = 2.000287
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 11 -106.990577920 3.27D-07 -6.54D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.990577919679 3.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.10888262 -2.43544249 -1.37461898 -0.49633416 -0.00857571
0.05050972 0.05348308 0.13374666 0.16612896 0.18120260
0.22541450 0.34272392 0.41804052 0.45427312 0.47930424
0.50566272 0.62796659 0.70851891 0.79321090 0.86161916
0.99122532 1.14845251 1.22174642 1.23782361
2 B1 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234
0.45872954 0.48558740 0.59121945 0.65509364 0.92139662
1.02171909 1.24202783 1.34511747 1.35423469 1.45799147
1.50563337 1.96007183 2.45117800 2.85193585 4.29120384
4.74384089
3 B2 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234
0.45872954 0.48558740 0.59121945 0.65509364 0.92139662
1.02171909 1.24202783 1.34511747 1.35423469 1.45799147
1.50563337 1.96007183 2.45117800 2.85193585 4.29120384
4.74384089
4 A2 0.16612896 0.45427312 0.50566272 0.99122532 1.22174642
1.23782361 1.33882715 1.97254838 2.13768780 4.83915208
5.73271510 12.13576669 12.13855280 15.21099717 15.52146912
31.74980634
E(LUMO) : -0.00857571 au (symmetry 1)
- E(HOMO) : -0.47280643 au (symmetry 3)
------------------------------------------
gap : 0.46423072 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.485 0.913
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.990577919679
@ Nuclear repulsion: 9.000000000000
@ Electronic energy: -115.990577919679
@ Final gradient norm: 0.000000326972
Date and time (Linux) : Thu Jan 23 07:32:11 2020
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0000 1.0041 0.0356 0.0128 0.0056 -0.0238 0.0565
2 Li :s 0.0000 0.0152 -0.0473 -0.1386 0.1219 0.0713 0.0124
3 Li :s 0.0002 0.0312 -0.0577 -0.2643 8.1182 -12.5821 34.6616
4 Li :s 0.0001 -0.0021 -0.0295 0.1823 -14.3817 22.8792 -61.6416
5 Li :s -0.0000 0.0002 0.0011 -0.0065 2.2313 -2.0347 6.4744
6 Li :pz 0.0000 -0.0243 -0.0239 -0.0709 -0.0252 -0.0229 0.0252
7 Li :pz 0.0002 0.0392 -0.0260 -0.0909 -0.1382 0.4075 0.1108
8 Li :pz -0.0000 0.0034 -0.0037 0.0226 -0.0611 -1.2493 0.0849
9 Li :pz 0.0000 -0.0008 0.0005 0.0014 -0.4100 1.4437 0.3457
10 Li :dxx 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385
11 Li :dyy 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385
12 Li :dzz -0.0000 -0.0031 -0.0065 -0.0132 0.0037 -0.0463 -0.1270
13 Li :dxx -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065
14 Li :dyy -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065
15 Li :dzz 0.0002 -0.0088 0.0021 -0.0115 -0.0179 0.2600 0.6040
16 Li :dxx -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107
17 Li :dyy -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107
18 Li :dzz -0.0000 0.0002 0.0021 0.0007 1.6309 -2.6450 6.5982
19 Li :fxxz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009
20 Li :fyyz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009
21 Li :fzzz -0.0000 -0.0037 -0.0043 -0.0060 0.0010 -0.0127 0.0004
22 Li :fxxz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025
23 Li :fyyz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025
24 Li :fzzz 0.0000 -0.0034 -0.0006 0.0074 -0.0052 0.0449 0.0049
25 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015
26 Li :g500 0.0000 0.0005 -0.0008 -0.0025 -0.0131 0.0357 -0.0031
27 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331
28 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015
29 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331
30 Li :g500 -0.0000 0.0003 -0.0011 0.0005 0.0041 -0.0179 -0.0311
31 F :s 1.0018 -0.0004 0.0084 -0.0003 0.0003 -0.0028 -0.0000
32 F :s 0.0070 0.0217 -0.9384 0.0614 -0.0205 -0.0544 -0.0149
33 F :s 0.0001 -0.0007 -0.0088 0.0077 -0.0057 0.0345 0.0005
34 F :s -0.0025 -0.0002 0.0120 -0.0036 -0.0170 0.0743 0.0096
35 F :s -0.0036 0.0066 0.0330 0.0565 0.0818 -0.5322 -0.0597
36 F :pz -0.0020 -0.0135 0.0272 0.9239 0.0223 0.0113 -0.0237
37 F :pz 0.0010 0.0025 -0.0021 0.0017 -0.0069 0.0344 0.0039
38 F :pz 0.0009 -0.0087 0.0071 -0.0497 0.0309 -0.1574 -0.0151
39 F :pz 0.0006 0.0000 -0.0130 0.0372 -0.0284 0.1601 0.0163
46 F :dxx 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025
47 F :dyy 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025
48 F :dzz 0.0003 0.0016 -0.0098 -0.0019 -0.0063 0.0365 0.0028
52 F :fxxz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018
53 F :fyyz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018
54 F :fzzz -0.0000 0.0006 -0.0000 0.0062 -0.0032 0.0166 0.0014
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0522 -0.0000 0.0775 0.0369 -0.0520 -0.0353 0.0000
2 Li :s 0.0756 -0.0000 0.3178 0.1242 -0.0134 0.1799 0.0000
3 Li :s 27.9876 -0.0000 59.7736 -7.9580 -48.1886 -49.3013 0.0000
4 Li :s -49.1618 -0.0000-102.6458 11.3580 83.5234 88.5500 -0.0000
5 Li :s 3.7297 -0.0000 6.6253 -0.9129 -4.2760 -4.1599 0.0000
6 Li :pz -0.0145 0.0000 -0.0424 0.0137 -0.0894 -0.0054 -0.0000
7 Li :pz -0.1226 -0.0000 -0.7101 -3.1493 -0.4421 2.6573 0.0000
8 Li :pz -1.5964 -0.0000 1.2288 2.2498 1.5637 -1.0482 0.0000
9 Li :pz 0.8886 0.0000 -0.5087 -0.7715 -0.4993 0.2940 -0.0000
10 Li :dxx -0.1600 -0.4005 -0.0309 -0.2602 0.1309 -0.3792 0.8449
11 Li :dyy -0.1600 0.4005 -0.0309 -0.2602 0.1309 -0.3792 -0.8449
12 Li :dzz 0.1396 -0.0000 -0.1211 0.2766 -0.4411 0.4553 0.0000
13 Li :dxx 0.7600 1.7970 0.2200 1.3315 -0.7593 1.5321 -3.9076
14 Li :dyy 0.7600 -1.7970 0.2200 1.3315 -0.7593 1.5321 3.9076
15 Li :dzz -0.8427 -0.0000 0.6788 -2.4721 2.4761 -1.0382 0.0000
16 Li :dxx 5.2787 -0.9010 12.0292 -1.6696 -10.0228 -11.4366 0.8346
17 Li :dyy 5.2787 0.9010 12.0292 -1.6696 -10.0228 -11.4366 -0.8346
18 Li :dzz 6.1939 0.0000 11.7313 -0.2084 -10.8354 -10.7378 -0.0000
19 Li :fxxz -0.0061 -0.0151 0.0205 0.0757 0.0127 -0.0393 -0.0771
20 Li :fyyz -0.0061 0.0151 0.0205 0.0757 0.0127 -0.0393 0.0771
21 Li :fzzz -0.0358 -0.0000 0.0318 -0.0488 0.0643 0.0479 0.0000
22 Li :fxxz 0.1103 0.0466 -0.0761 0.1907 -0.1934 -0.2747 0.2930
23 Li :fyyz 0.1103 -0.0466 -0.0761 0.1907 -0.1934 -0.2747 -0.2930
24 Li :fzzz 0.0719 0.0000 -0.0828 -0.1372 -0.1757 0.2668 -0.0000
25 Li :g500 -0.0448 -0.1369 0.0079 -0.0878 0.0381 -0.1416 0.2947
26 Li :g500 -0.0896 0.0000 0.0157 -0.1757 0.0762 -0.2832 -0.0000
27 Li :g500 0.0268 -0.1365 -0.0238 0.0571 -0.1534 -0.0376 0.2899
28 Li :g500 -0.0448 0.1369 0.0079 -0.0878 0.0381 -0.1416 -0.2947
29 Li :g500 0.0268 0.1365 -0.0238 0.0571 -0.1534 -0.0376 -0.2899
30 Li :g500 0.0636 -0.0000 -0.0286 0.0952 -0.1829 0.1635 0.0000
31 F :s -0.0007 -0.0000 0.0033 0.0118 0.0029 -0.0197 0.0000
32 F :s 0.0597 -0.0000 -0.0033 -0.0827 0.1281 -0.1325 0.0000
33 F :s 0.0064 0.0000 -0.0415 -0.1777 -0.0144 0.2424 -0.0000
34 F :s -0.0879 -0.0000 -0.0508 -0.5921 0.1363 0.5525 0.0000
35 F :s 0.5351 0.0000 0.3332 4.2048 -0.5530 -4.7984 -0.0000
36 F :pz -0.0575 0.0000 0.0618 -0.0795 -0.1050 0.0623 -0.0000
37 F :pz 0.0142 -0.0000 -0.0460 -0.0663 -0.0203 -0.0136 0.0000
38 F :pz -0.0511 0.0000 0.2029 0.3317 0.0747 0.0434 0.0000
39 F :pz -0.2094 -0.0000 -0.0789 -1.3570 0.2485 1.1432 0.0000
43 F :dxx -0.0004 -0.0003 -0.0028 -0.0145 -0.0002 0.0183 -0.0000
44 F :dyy -0.0004 0.0003 -0.0028 -0.0145 -0.0002 0.0183 0.0000
45 F :dzz 0.0017 0.0000 -0.0034 -0.0102 -0.0030 0.0173 -0.0000
46 F :dxx -0.0193 -0.0022 -0.0358 -0.2382 0.0203 0.2726 -0.0040
47 F :dyy -0.0193 0.0022 -0.0358 -0.2382 0.0203 0.2726 0.0040
48 F :dzz 0.0074 0.0000 -0.0439 -0.1876 -0.0216 0.2580 -0.0000
52 F :fxxz 0.0050 -0.0003 -0.0195 -0.0350 -0.0069 -0.0028 -0.0007
53 F :fyyz 0.0050 0.0003 -0.0195 -0.0350 -0.0069 -0.0028 0.0007
54 F :fzzz 0.0036 -0.0000 -0.0204 -0.0375 -0.0052 -0.0033 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000
2 Li :px -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000
3 Li :px -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000
4 Li :px 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000
5 Li :dxz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000
6 Li :dxz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000
7 Li :dxz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000
8 Li :fxxx 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815
9 Li :fxyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444
10 Li :fxzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000
11 Li :fxxx 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627
12 Li :fxyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880
13 Li :fxzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 -0.0000
14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072
15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217
16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000
17 F :px -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000
18 F :px 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000
19 F :px 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000
20 F :px -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000
23 F :dxz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000
27 F :fxxx -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001
28 F :fxyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004
29 F :fxzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0774 0.3316 0.0053 -0.0587
2 Li :px -0.6049 -0.2488 -0.9553 0.2138
3 Li :px -0.0380 2.3722 -0.0292 -0.0302
4 Li :px 0.0190 -0.6417 0.0146 -0.0002
5 Li :dxz 1.6020 0.0379 -0.9820 -2.8807
6 Li :dxz -7.4076 -0.4620 2.6453 11.1642
7 Li :dxz 1.0111 0.0772 -0.8733 -1.1248
8 Li :fxxx -0.0720 0.1663 0.0336 -0.0388
9 Li :fxyy -0.0720 0.1663 0.0336 -0.0388
10 Li :fxzz 0.2583 0.2240 -0.1464 0.2761
11 Li :fxxx 0.2301 -0.4609 0.0921 0.0186
12 Li :fxyy 0.2301 -0.4609 0.0921 0.0186
13 Li :fxzz -0.9095 -0.5999 -0.6015 0.1822
14 Li :g500 0.5389 0.0191 -0.3291 -0.9961
15 Li :g500 0.5389 0.0191 -0.3291 -0.9961
16 Li :g500 0.5454 0.0256 -0.4015 -0.9886
17 F :px 0.2977 0.0250 -0.3131 0.2813
18 F :px 0.2188 0.0359 0.8043 -0.5067
19 F :px -0.9210 -0.1416 -3.6389 2.2757
20 F :px 1.2635 0.1685 3.4723 -1.7991
23 F :dxz 0.0469 0.0162 -0.1066 0.0606
24 F :fxxx 0.0024 0.0000 0.0154 -0.0092
25 F :fxyy 0.0024 0.0000 0.0154 -0.0092
26 F :fxzz 0.0038 0.0009 0.0142 -0.0071
27 F :fxxx 0.0921 0.0138 0.3685 -0.2250
28 F :fxyy 0.0921 0.0138 0.3685 -0.2250
29 F :fxzz 0.0860 0.0119 0.3736 -0.2392
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000
2 Li :py -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000
3 Li :py -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000
4 Li :py 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000
5 Li :dyz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000
6 Li :dyz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000
7 Li :dyz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000
8 Li :fxxy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444
9 Li :fyyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815
10 Li :fyzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000
11 Li :fxxy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880
12 Li :fyyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627
13 Li :fyzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 0.0000
14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217
15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072
16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000
17 F :py -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000
18 F :py 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000
19 F :py 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000
20 F :py -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000
23 F :dyz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000
27 F :fxxy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004
28 F :fyyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001
29 F :fyzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000
Orbital 8 9 10 11
1 Li :py -0.0774 0.3316 0.0053 -0.0587
2 Li :py -0.6049 -0.2488 -0.9553 0.2138
3 Li :py -0.0380 2.3722 -0.0292 -0.0302
4 Li :py 0.0190 -0.6417 0.0146 -0.0002
5 Li :dyz 1.6020 0.0379 -0.9820 -2.8807
6 Li :dyz -7.4076 -0.4620 2.6453 11.1642
7 Li :dyz 1.0111 0.0772 -0.8733 -1.1248
8 Li :fxxy -0.0720 0.1663 0.0336 -0.0388
9 Li :fyyy -0.0720 0.1663 0.0336 -0.0388
10 Li :fyzz 0.2583 0.2240 -0.1464 0.2761
11 Li :fxxy 0.2301 -0.4609 0.0921 0.0186
12 Li :fyyy 0.2301 -0.4609 0.0921 0.0186
13 Li :fyzz -0.9095 -0.5999 -0.6015 0.1822
14 Li :g500 0.5389 0.0191 -0.3291 -0.9961
15 Li :g500 0.5389 0.0191 -0.3291 -0.9961
16 Li :g500 0.5454 0.0256 -0.4015 -0.9886
17 F :py 0.2977 0.0250 -0.3131 0.2813
18 F :py 0.2188 0.0359 0.8043 -0.5067
19 F :py -0.9210 -0.1416 -3.6389 2.2757
20 F :py 1.2635 0.1685 3.4723 -1.7991
23 F :dyz 0.0469 0.0162 -0.1066 0.0606
24 F :fxxy 0.0024 0.0000 0.0154 -0.0092
25 F :fyyy 0.0024 0.0000 0.0154 -0.0092
26 F :fyzz 0.0038 0.0009 0.0142 -0.0071
27 F :fxxy 0.0921 0.0138 0.3685 -0.2250
28 F :fyyy 0.0921 0.0138 0.3685 -0.2250
29 F :fyzz 0.0860 0.0119 0.3736 -0.2392
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8011 -1.6898 0.7933 3.0941 0.0949 0.0000 -0.2413
2 Li :dxy -3.5939 7.8152 -3.7459 -11.5258 -0.3687 -0.0000 0.8925
3 Li :dxy 1.8019 -1.6691 0.7291 1.4465 0.0427 0.0000 -0.0953
4 Li :fxyz 0.0301 0.1541 0.3636 -0.1475 0.2059 0.0000 -1.5478
5 Li :fxyz -0.0931 -0.5859 -1.1373 0.0798 -0.1691 -0.0000 1.0234
6 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 -0.2887 -0.0766
7 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 0.2887 -0.0766
8 Li :g500 0.2730 -0.5799 0.3051 1.0885 -0.6126 0.0000 -0.1353
10 F :dxy 0.0005 0.0001 -0.0054 0.0010 -0.0016 -0.0000 -0.0118
11 F :dxy 0.0044 0.0080 -0.0076 0.0042 -0.0031 0.0000 -0.1056
13 F :fxyz 0.0007 0.0015 0.0085 -0.0003 -0.0328 0.0000 -0.0132
Orbital 8 9 10
1 Li :dxy -0.8196 -0.1168 0.1626
2 Li :dxy 9.9128 0.4447 -0.3551
3 Li :dxy -0.9578 -0.0302 0.0369
4 Li :fxyz 0.0088 -0.4853 0.2836
5 Li :fxyz -0.0083 0.0152 -0.1600
6 Li :g500 -1.0951 -0.0074 0.0194
7 Li :g500 -1.0951 -0.0074 0.0194
8 Li :g500 -1.0945 -0.4490 0.1228
9 F :dxy -0.0008 0.0010 -0.0314
10 F :dxy -0.0011 0.1288 -0.0285
11 F :dxy -0.0041 1.2823 -0.0156
12 F :fxyz 0.0009 -0.0000 -0.0927
13 F :fxyz -0.0076 0.0096 1.0521
14 F :g500 -0.0001 -0.0280 -0.0214
15 F :g500 -0.0001 -0.0280 -0.0214
16 F :g500 0.0002 -0.0273 -0.0225
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Thu Jan 23 07:32:11 2020
Host name : nazare066.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 : -107.3637443015871469
Iter. 1: Coupled cluster CC2 energy : -107.3635845606274160
Iter. 2: Coupled cluster CC2 energy : -107.3670736281614637
Iter. 3: Coupled cluster CC2 energy : -107.3683333812113574
Iter. 4: Coupled cluster CC2 energy : -107.3682036337244057
Iter. 5: Coupled cluster CC2 energy : -107.3681829573036453
Iter. 6: Coupled cluster CC2 energy : -107.3682221475409051
Iter. 7: Coupled cluster CC2 energy : -107.3682286199877467
Iter. 8: Coupled cluster CC2 energy : -107.3682258905088389
Iter. 9: Coupled cluster CC2 energy : -107.3682257275995795
Iter. 10: Coupled cluster CC2 energy : -107.3682255097951810
Iter. 11: Coupled cluster CC2 energy : -107.3682254071284916
Iter. 12: Coupled cluster CC2 energy : -107.3682254620125605
Iter. 13: Coupled cluster CC2 energy : -107.3682254739080122
Iter. 14: Coupled cluster CC2 energy : -107.3682254510682128
Iter. 15: Coupled cluster CC2 energy : -107.3682254505762046
CC2 energy converged to within 0.10D-07 is -107.368225450576
Final 2-norm of the CC vector function: 1.55096292D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9905779197
Total MP2 energy: -107.3637443016
Total CC2 energy: -107.3682254506
+--------------------------------------------+
! 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 0.2183287687 5.9410280091
2 0.2699805914 7.3465456027
3 0.2750220891 7.4837317330
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.149896681880321
@@ 1 2 -107.098244859143648
@@ 1 3 -107.093203361467374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7369 %
Double Excitation Contribution : 8.2631 %
||T1||/||T2|| : 3.3320
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 | | 0.829089 |
| 1 1 | 2 4 | 170 | | 0.390956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.058498 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.072737 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063744 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.072737 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3465 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 2 | 1 1 | 225 | | -0.569010 |
| 2 2 | 2 1 | 226 | | 0.326678 |
| 3 3 | 1 1 | 256 | | 0.569010 |
| 3 3 | 2 1 | 257 | | -0.326678 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063653 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.063653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8839 %
Double Excitation Contribution : 9.1161 %
||T1||/||T2|| : 3.1575
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 | | 0.591624 |
| 2 2 | 2 1 | 226 | | -0.298763 |
| 3 3 | 1 1 | 256 | | 0.591624 |
| 3 3 | 2 1 | 257 | | -0.298763 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065013 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.065013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190666
Printed all double excitations greater than 0.060386
--------------------------
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 0.2173221166 5.9136356121
2 0.2657024158 7.2301305229
3 0.2688994925 7.3171274038
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.150903333978277
@@ 1 2 -107.102523034738113
@@ 1 3 -107.099325958093218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7271 %
Double Excitation Contribution (+/-): 1.1906 % / 2.0823 %
||T1||/||T2|| : 5.4363
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 | | 0.844572 |
| 1 1 | 2 4 | 170 | | 0.405282 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.036973 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.036973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2551 %
Double Excitation Contribution (+/-): 1.1050 % / 1.6399 %
||T1||/||T2|| : 5.9524
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 | | 0.564834 |
| 2 2 | 2 1 | 226 | | -0.346594 |
| 3 3 | 1 1 | 256 | | 0.564834 |
| 3 3 | 2 1 | 257 | | -0.346594 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007518 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008159 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.007767 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008290 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008633 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008126 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008499 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009049 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009765 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010837 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011290 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006805 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016142 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017129 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008809 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009335 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.009266 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009662 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006658 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011694 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012538 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007079 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007553 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014247 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015044 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008469 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008899 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.006746 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007116 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007518 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008159 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.007767 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.008290 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008633 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008126 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008499 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009049 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009765 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010837 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011290 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006805 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016142 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017129 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008809 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009335 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.009266 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.009662 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006658 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.011694 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012538 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007079 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007553 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014247 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015044 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008469 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008899 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | 0.006746 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007116 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011099 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025948 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013427 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024091 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016104 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012466 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008176 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007317 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012007 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006740 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013964 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008552 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007603 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024540 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022189 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009629 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025085 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022528 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013632 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011591 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019294 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020981 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012706 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014030 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009575 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010799 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007324 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022189 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009629 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017981 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015015 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.010397 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010097 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011044 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012088 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007370 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025085 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022528 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015015 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.010397 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009005 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013632 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011591 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010097 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.019294 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020981 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011044 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012088 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012706 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014030 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007370 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009575 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010799 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007324 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011099 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025948 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013427 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024091 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016104 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012466 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008176 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007317 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012007 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006740 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013964 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008552 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.006627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1075 %
Double Excitation Contribution (+/-): 0.8636 % / 2.0289 %
||T1||/||T2|| : 5.7941
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 | | 0.578172 |
| 2 2 | 2 1 | 226 | | -0.338796 |
| 3 3 | 1 1 | 256 | | -0.578172 |
| 3 3 | 2 1 | 257 | | 0.338796 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007702 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008414 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.007976 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008325 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.009049 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008244 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008853 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009263 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010187 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010985 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011739 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006873 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016500 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017716 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008536 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009286 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.009454 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009965 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006856 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011985 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012910 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006915 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007468 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014621 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015463 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008300 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008759 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.006939 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007292 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007702 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008414 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.007976 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.008325 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009049 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008244 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008853 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009263 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010187 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.010985 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011739 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006873 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016500 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.017716 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008536 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009286 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009454 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009965 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.006856 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011985 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012910 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006915 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007468 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014621 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015463 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008300 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008759 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006939 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007292 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011795 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.027132 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013995 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024865 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016564 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012809 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008378 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007503 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012184 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013874 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008404 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007496 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.027511 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.009544 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024631 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.022003 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.027838 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011249 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.015147 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020305 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021358 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013421 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014096 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010307 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010665 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.007149 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007087 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.009544 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024631 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019562 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009870 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.015976 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.010907 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011363 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011679 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006830 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022003 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.027838 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009870 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.015976 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009161 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011249 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015147 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.010907 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020305 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021358 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011363 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011679 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.013421 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.014096 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006830 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010307 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010665 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.007149 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007087 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.011795 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.027132 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.013995 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024865 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.016564 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012809 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008378 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007503 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012184 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013874 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008404 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.006803
*******************************************************************************
--------------------------
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.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2062003235 5.6109962275
2 0.2830493176 7.7021637309
3 0.2871183914 7.8128888628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.162025127057134
@@ 2 2 -107.085176133000985
@@ 2 3 -107.081107059152160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5903 %
Double Excitation Contribution : 8.4097 %
||T1||/||T2|| : 3.3002
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 | | 0.827727 |
| 1 2 | 2 1 | 126 | | 0.392400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.062028 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.083588 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.070569 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.072228 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8654 %
Double Excitation Contribution : 8.1346 %
||T1||/||T2|| : 3.3605
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 | | -0.801525 |
| 2 1 | 2 4 | 95 | | 0.466256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.057808 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071976 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061518 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.073465 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191693
Printed all double excitations greater than 0.057043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8336 %
Double Excitation Contribution : 8.1664 %
||T1||/||T2|| : 3.3534
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 | | 0.539410 |
| 1 2 | 3 1 | 127 | | 0.654807 |
| 1 2 | 4 1 | 128 | | -0.302462 |
| 1 2 | 7 1 | 131 | | 0.242319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.058249 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.067811 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057154
*******************************************************************************
--------------------------
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.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2058006994 5.6001219032
2 0.2821746651 7.6783632256
3 0.2850829037 7.7575004250
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.162424751133770
@@ 2 2 -107.086050785504469
@@ 2 3 -107.083142546847853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9089 %
Double Excitation Contribution (+/-): 0.9880 % / 2.1031 %
||T1||/||T2|| : 5.5992
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 | | 0.845920 |
| 1 2 | 2 1 | 126 | | 0.409115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.041744 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035964 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.036860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution (+/-): 1.0762 % / 2.0504 %
||T1||/||T2|| : 5.5663
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 | | -0.814597 |
| 2 1 | 2 4 | 95 | | 0.483641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.036501 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.036717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9709 %
Double Excitation Contribution (+/-): 0.9733 % / 2.0558 %
||T1||/||T2|| : 5.6580
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 | | -0.213663 |
| 1 2 | 2 1 | 126 | | 0.546224 |
| 1 2 | 3 1 | 127 | | 0.653062 |
| 1 2 | 4 1 | 128 | | -0.323929 |
| 1 2 | 7 1 | 131 | | 0.270634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.007262 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.008926 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.013022 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.007179 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.009931 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.007418 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.007996 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.010788 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.010385 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.008171 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.008475 |
| 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | -0.008035 |
| 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | -0.007540 |
| 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | 0.007876 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.008247 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.010486 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.010126 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.017191 |
| 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | 0.008099 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.007900 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.011748 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.014407 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.013630 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.017502 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.026331 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.013288 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.022574 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.016436 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.011577 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | -0.007353 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.007344 |
| 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007504 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009592 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007298 |
| 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.009120 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.017164 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.021738 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.033057 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.016856 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.027514 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.019467 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.014077 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007207 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.008844 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008702 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.013914 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.015269 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.017527 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.018957 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.026758 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.029176 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.013394 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.014494 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.022401 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.024163 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.015940 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.017160 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.011263 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.012170 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | 0.007492 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007944 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | -0.007312 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | 0.007753 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.011184 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.008831 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008302 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.006998 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.010257 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.013033 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.008742 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.012682 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.008124 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.008366 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.009096 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.010189 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.012914 |
| 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.007678 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.008869 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.009725 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.009652 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.007170 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.008884 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.007950 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.007009 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.009119 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.012360 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.015663 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.019019 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.007918 |
| 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | -0.007273 |
| 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.008750 |
| 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | 0.007075 |
| 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.008102 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.013570 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.016474 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007842 |
| 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | -0.007750 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.007737 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.010908 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.012424 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.013985 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.015112 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.021071 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.024316 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.010385 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.011222 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.018295 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.020130 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.013480 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.014505 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.009216 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.010117 |
| 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.009929 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.009799 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.012268 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.012822 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.020453 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.010563 |
| 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.009014 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.014583 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.017416 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.008157 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | -0.007149 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.007564 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.010301 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.011668 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.007065 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.008275 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.008472 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.007569 |
| 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | 0.007599 |
| 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.009945 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.010857 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.013489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.006962
*******************************************************************************
--------------------------
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.143
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2062003235 5.6109962275
2 0.2830493176 7.7021637309
3 0.2871183914 7.8128888628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.162025127057163
@@ 3 2 -107.085176133000985
@@ 3 3 -107.081107059152174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5903 %
Double Excitation Contribution : 8.4097 %
||T1||/||T2|| : 3.3002
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 | | 0.827727 |
| 1 3 | 2 1 | 142 | | 0.392400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.072228 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061973 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.062028 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.083588 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.070569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8654 %
Double Excitation Contribution : 8.1346 %
||T1||/||T2|| : 3.3605
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 | | -0.801525 |
| 3 1 | 2 4 | 95 | | 0.466256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.057808 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.073465 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062058 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.071976 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191693
Printed all double excitations greater than 0.057043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8336 %
Double Excitation Contribution : 8.1664 %
||T1||/||T2|| : 3.3534
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 | | 0.539410 |
| 1 3 | 3 1 | 143 | | 0.654807 |
| 1 3 | 4 1 | 144 | | -0.302462 |
| 1 3 | 7 1 | 147 | | 0.242319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.058249 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.058711 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.067811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057154
*******************************************************************************
--------------------------
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.143
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2058006994 5.6001219032
2 0.2821746651 7.6783632256
3 0.2850829037 7.7575004250
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.162424751133798
@@ 3 2 -107.086050785504469
@@ 3 3 -107.083142546847895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9089 %
Double Excitation Contribution (+/-): 0.9880 % / 2.1031 %
||T1||/||T2|| : 5.5992
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 | | 0.845920 |
| 1 3 | 2 1 | 142 | | 0.409115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.036860 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.041744 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution (+/-): 1.0762 % / 2.0504 %
||T1||/||T2|| : 5.5663
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 | | -0.814597 |
| 3 1 | 2 4 | 95 | | 0.483641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.036717 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.036501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9709 %
Double Excitation Contribution (+/-): 0.9733 % / 2.0558 %
||T1||/||T2|| : 5.6580
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 | | -0.213663 |
| 1 3 | 2 1 | 142 | | 0.546224 |
| 1 3 | 3 1 | 143 | | 0.653062 |
| 1 3 | 4 1 | 144 | | -0.323929 |
| 1 3 | 7 1 | 147 | | 0.270634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.007996 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.010385 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.008475 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.007262 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.008926 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.013022 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.007179 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.009931 |
| 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | -0.008035 |
| 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | -0.007540 |
| 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | 0.007876 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.008247 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.013630 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.017502 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.026331 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.013288 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.022574 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.016436 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.011577 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | -0.007353 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.007344 |
| 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.009929 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.009799 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.012268 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.012822 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.020453 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.010563 |
| 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.009014 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.014583 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.017416 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.008157 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.015269 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.018957 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.029176 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.014494 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.024163 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.017160 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.012170 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007944 |
| 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | 0.007753 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.017164 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.021738 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.033057 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.016856 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.027514 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.019467 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.014077 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007207 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.008844 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008702 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.011184 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.008831 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008302 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.008124 |
| 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.007678 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.008869 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.008884 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.007950 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.007009 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.008275 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.008472 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.007569 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.009119 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.012360 |
| 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | -0.007273 |
| 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.008750 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.010486 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.010126 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.017191 |
| 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | 0.008099 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.007900 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.011748 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.014407 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.012424 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.015112 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.024316 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.011222 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.020130 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.014505 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.010117 |
| 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007504 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009592 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007298 |
| 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.009120 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.009096 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.012914 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.007564 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.011668 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.007065 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.006998 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.010257 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.013033 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.008742 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.012682 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.009725 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.009652 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.007170 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.015663 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.019019 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.007918 |
| 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | 0.007599 |
| 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.009945 |
| 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | 0.007075 |
| 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.008102 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.010857 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.013489 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.007737 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.013570 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.016474 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007842 |
| 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | -0.007750 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.007418 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.013985 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.017527 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.008366 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.010385 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.013394 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | 0.007149 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.008171 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.018295 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.022401 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.010301 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.013480 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.015940 |
| 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | -0.007492 |
| 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | 0.007312 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.010908 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.013914 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.010788 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.021071 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.026758 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.010189 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.009216 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.011263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.006962
*******************************************************************************
--------------------------
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 0.2699808264 7.3465519970
2 0.2712001004 7.3797301301
3 0.3362891563 9.1508934388
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.098244624157360
@@ 4 2 -107.097025350163435
@@ 4 3 -107.031936294237923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6873 %
Double Excitation Contribution : 8.3127 %
||T1||/||T2|| : 3.3211
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 | | 0.568040 |
| 2 3 | 2 1 | 97 | | -0.326122 |
| 3 2 | 1 1 | 65 | | 0.568021 |
| 3 2 | 2 1 | 66 | | -0.326111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058511 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.058513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.191507
Printed all double excitations greater than 0.057664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9408 %
Double Excitation Contribution : 8.0592 %
||T1||/||T2|| : 3.3776
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 | | -0.571150 |
| 2 3 | 2 1 | 97 | | 0.323582 |
| 3 2 | 1 1 | 65 | | 0.571341 |
| 3 2 | 2 1 | 66 | | -0.323691 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058190 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.058171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.191772
Printed all double excitations greater than 0.056777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3614 %
Double Excitation Contribution : 8.6386 %
||T1||/||T2|| : 3.2521
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 | | 0.346338 |
| 2 3 | 2 1 | 97 | | 0.550376 |
| 3 2 | 1 1 | 65 | | 0.346512 |
| 3 2 | 2 1 | 66 | | 0.550660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022466 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023331 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039632 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.017870 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031408 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.022362 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015650 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019992 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019887 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034995 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.014892 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027611 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019851 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013540 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012665 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.029715 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.014050 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.028086 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040843 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.055575 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.031570 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046740 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.030568 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.024156 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012291 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015523 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013916 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012087 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.011966 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.011882 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.015029 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014303 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.023633 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015957 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019365 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019989 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019875 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034972 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.014883 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027602 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019841 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013532 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017308 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016876 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018784 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.022672 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.033522 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.019726 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.012343 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.025088 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.029699 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.014043 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.024143 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012285 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015515 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013910 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.015038 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014309 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023641 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015964 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019377 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.015952 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012376 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.015238 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024888 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036892 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.049047 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.028404 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.041350 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.026572 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021161 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014071 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012364 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022463 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023316 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039606 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.017860 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.031398 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.022350 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015641 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024879 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036874 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.049019 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.028389 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.041327 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.026557 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.017318 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016886 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018795 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.022685 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.033540 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.019737 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.012349 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.025102 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012615 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013434 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.013021 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012658 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.015943 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012370 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.015231 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021150 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014064 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012358 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.028074 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040825 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.055544 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.031552 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046714 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.030552 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012083 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.011963 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.011878 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012613 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013430 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.013016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.011757
*******************************************************************************
--------------------------
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 0.2688974416 7.3170715975
2 0.2709689797 7.3734410149
3 0.3359438393 9.1414968839
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.099328008938585
@@ 4 2 -107.097256470902195
@@ 4 3 -107.032281611284958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1074 %
Double Excitation Contribution (+/-): 0.8636 % / 2.0289 %
||T1||/||T2|| : 5.7941
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 | | 0.578158 |
| 2 3 | 2 1 | 97 | | -0.338859 |
| 3 2 | 1 1 | 65 | | 0.578139 |
| 3 2 | 2 1 | 66 | | -0.338847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007701 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008413 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.007974 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014591 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019289 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029177 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015506 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024546 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016374 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012558 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008117 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007391 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012916 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009539 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017129 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022001 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025788 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011250 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013636 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020306 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021680 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013421 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014285 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010306 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010915 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007148 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007346 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008302 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008761 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006811 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010214 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014957 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009205 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013528 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008234 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007152 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008243 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008852 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009263 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010186 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010986 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011740 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016502 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017718 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009455 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009966 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | 0.006856 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011985 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012910 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014620 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015462 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.006938 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007290 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012917 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017130 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025789 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013636 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021681 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014286 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010915 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006875 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008538 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009288 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006917 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007470 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008303 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008762 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007152 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008324 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009048 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008243 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008852 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009262 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010186 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010986 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011740 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016502 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017718 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.009455 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009966 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.006856 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011984 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012910 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014619 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015462 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009352 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009875 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013210 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008509 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011365 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012031 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007005 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007701 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008413 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.007974 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007346 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014592 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019290 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029178 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015507 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024546 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016374 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012558 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009539 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009353 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013211 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008509 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012031 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007005 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.006938 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007290 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006875 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008538 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009288 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006916 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007470 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008324 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.009048 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008117 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007392 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006812 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010215 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014958 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009205 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013528 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008234 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022002 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009875 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011250 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020306 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011365 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007148 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013421 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.006803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9744 %
Double Excitation Contribution (+/-): 0.8937 % / 2.1320 %
||T1||/||T2|| : 5.6613
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 | | -0.586165 |
| 2 3 | 2 1 | 97 | | 0.332552 |
| 3 2 | 1 1 | 65 | | 0.586303 |
| 3 2 | 2 1 | 66 | | -0.332630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007824 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008550 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008102 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016844 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020673 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030094 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016027 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025028 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016664 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012780 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008250 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007514 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013436 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010009 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017711 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022857 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026400 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011667 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013931 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020954 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021965 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013705 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014487 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010542 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011052 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007329 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007416 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008179 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008628 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009229 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011408 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015251 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009424 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013421 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008115 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007067 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008394 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009006 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009426 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010375 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.011179 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011936 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016790 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018020 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009605 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010121 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.006983 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012179 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013120 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014855 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015711 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007046 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007405 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013434 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017708 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026393 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013927 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021959 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014484 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011050 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008420 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009147 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007360 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008177 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008626 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007066 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008483 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009209 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008396 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009008 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009428 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010377 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011182 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011939 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016794 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018024 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.009607 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.010124 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.006985 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012182 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013123 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014858 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015714 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009728 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010081 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013191 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008662 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011569 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011755 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007823 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008548 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008100 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007414 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016841 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020669 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030087 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016023 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025022 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.016660 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012777 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010007 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009726 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013187 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008660 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011753 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007048 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007407 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008422 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009148 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007361 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008481 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009207 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008248 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007512 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009228 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011405 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015246 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009422 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013419 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008113 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022851 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010078 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011663 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020949 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011567 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007327 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013702 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.010539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.006958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7209 %
Double Excitation Contribution (+/-): 1.0445 % / 2.2346 %
||T1||/||T2|| : 5.4310
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 | | 0.364586 |
| 2 3 | 2 1 | 97 | | 0.559609 |
| 3 2 | 1 1 | 65 | | 0.364660 |
| 3 2 | 2 1 | 66 | | 0.559733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010431 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014466 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020949 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010099 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016565 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011742 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008246 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009132 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023128 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012663 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017588 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018509 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010606 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008540 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013492 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014567 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009666 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010421 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.014236 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.015078 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015854 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017900 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028020 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015017 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023681 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.015533 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012229 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007931 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007896 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007253 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007556 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.011648 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012442 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007807 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008417 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009619 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010207 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009128 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012659 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018505 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008539 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014566 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010419 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008015 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008767 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007646 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008557 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008728 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009534 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.010546 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011492 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015757 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017011 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.009427 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.010003 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.011749 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012730 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.014233 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.015075 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012226 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007930 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007898 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007254 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007557 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011649 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012442 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007808 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008418 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009622 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010210 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | 0.007397 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.008096 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.007733 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014228 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015888 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022114 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.024703 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008203 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013407 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.019436 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020945 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.012541 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.013498 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.009999 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010707 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010426 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014462 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020943 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010097 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016565 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011740 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008244 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023124 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014226 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015887 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.024698 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013403 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020937 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.013495 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008016 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008768 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007648 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008559 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008730 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009536 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010550 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011496 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015764 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017017 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.009430 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.010007 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.011752 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012733 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | 0.007396 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.008095 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.007732 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010704 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015853 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017899 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028015 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015013 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023672 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.015529 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017585 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022109 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010604 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008199 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013491 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.019429 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009664 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.012538 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.009997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.007243
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 : -107.3682254505762046
Iter. 1: Coupled cluster CCSD energy : -107.3574297855322897
Iter. 2: Coupled cluster CCSD energy : -107.3613959784238148
Iter. 3: Coupled cluster CCSD energy : -107.3636063136548415
Iter. 4: Coupled cluster CCSD energy : -107.3634147285243330
Iter. 5: Coupled cluster CCSD energy : -107.3633301357375132
Iter. 6: Coupled cluster CCSD energy : -107.3633106569436677
Iter. 7: Coupled cluster CCSD energy : -107.3633013396000848
Iter. 8: Coupled cluster CCSD energy : -107.3632968173219524
Iter. 9: Coupled cluster CCSD energy : -107.3632974514149083
Iter. 10: Coupled cluster CCSD energy : -107.3632974655611889
Iter. 11: Coupled cluster CCSD energy : -107.3632975615228702
Iter. 12: Coupled cluster CCSD energy : -107.3632976036447957
Iter. 13: Coupled cluster CCSD energy : -107.3632975872071853
Iter. 14: Coupled cluster CCSD energy : -107.3632975643791951
Iter. 15: Coupled cluster CCSD energy : -107.3632975584041986
CCSD energy converged to within 0.10D-07 is -107.363297558404
Final 2-norm of the CC vector function: 1.25429939D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.3682254506
Total CCSD energy: -107.3632975584
+--------------------------------------------+
! 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 0.2594733406 7.0606287625
2 0.3031454965 8.2490085768
3 0.3186159045 8.6699797936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.103824217835268
@@ 1 2 -107.060152061902514
@@ 1 3 -107.044681653873624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2890 %
Double Excitation Contribution : 4.7110 %
||T1||/||T2|| : 4.4974
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 | | 0.819455 |
| 1 1 | 2 4 | 170 | | 0.427618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.043812 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.047048 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045946 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1777 %
Double Excitation Contribution : 4.8223 %
||T1||/||T2|| : 4.4426
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 | | -0.538591 |
| 2 2 | 2 1 | 226 | | 0.366384 |
| 3 3 | 1 1 | 256 | | 0.538591 |
| 3 3 | 2 1 | 257 | | -0.366384 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.010059 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009085 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013141 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.010190 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.012591 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.009408 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.009739 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.010666 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.013975 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.010277 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.022553 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.014810 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.013478 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.010621 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009331 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017986 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012632 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.022589 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015633 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011206 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010059 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009085 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013141 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010190 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.012591 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.009408 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.009739 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.010666 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.013975 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.010277 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.022553 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.014810 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.013478 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.010621 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009331 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017986 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012632 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022589 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015633 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011206 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.015871 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.032980 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.041228 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.024275 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.039455 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.026682 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.022098 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011735 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015303 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013561 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.010444 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.015629 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.031370 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.020889 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028029 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.016579 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.015647 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010957 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011932 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.014400 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015342 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010862 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.009007 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.024666 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.013313 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028669 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.020308 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.016209 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011579 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010237 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.009007 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.013549 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018902 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.012195 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.011091 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.024666 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.013549 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.013313 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.028669 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018902 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020308 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.012195 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.016209 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.011091 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011579 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010237 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.015871 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032980 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.041228 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.024275 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039455 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.026682 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.022098 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011735 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015303 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013561 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010444 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.015629 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.031370 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.020889 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.028029 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.016579 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.015647 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010957 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011932 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.014400 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015342 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010862 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.010657 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010715 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010715 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.010657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.008784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0407 %
Double Excitation Contribution : 4.9593 %
||T1||/||T2|| : 4.3777
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 | | 0.594243 |
| 2 2 | 2 1 | 226 | | -0.317717 |
| 3 3 | 1 1 | 256 | | 0.594243 |
| 3 3 | 2 1 | 257 | | -0.317717 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010887 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009936 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.014279 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011091 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.013776 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.009579 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010010 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.011000 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.014537 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.024008 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.011540 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.014185 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.010408 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.019334 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.010236 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024459 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012873 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.012276 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010887 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009936 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.014279 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.011091 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.013776 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.009579 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.010010 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.011000 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.014537 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.024008 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.011540 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.014185 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.010408 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.019334 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.010236 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.024459 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012873 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.012276 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017370 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033427 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.042160 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.024538 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.041713 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.029151 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.023779 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.012738 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016577 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015074 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011578 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013375 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.024277 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.016389 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.022218 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013791 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012821 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.009133 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028147 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.026765 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033247 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.019148 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.032014 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.022350 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.017758 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009369 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012471 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011353 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009209 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.026765 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021297 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018560 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.012848 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.016673 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.010148 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.009427 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.033247 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.018560 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.019148 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.012848 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.032014 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.016673 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.022350 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.010148 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.017758 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009427 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009369 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012471 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011353 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.009209 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017370 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033427 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.042160 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.024538 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.041713 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.029151 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.023779 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012738 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016577 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015074 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.011578 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013375 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.024277 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.016389 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.022218 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.013791 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012821 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.009133 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011710 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.011710 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011710 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194978
Printed all double excitations greater than 0.008908
--------------------------
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 0.2566723238 6.9844092197
2 0.2946577599 8.0180455142
3 0.3000666764 8.1652296191
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.106625234576640
@@ 1 2 -107.068639798538342
@@ 1 3 -107.063230882042646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3534 %
Double Excitation Contribution (+/-): 0.4853 % / 1.1613 %
||T1||/||T2|| : 7.7286
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 | | 0.817253 |
| 1 1 | 2 4 | 170 | | 0.438463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005199 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.006194 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006462 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006597 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005913 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.007633 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006856 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.010643 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.005666 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.006980 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.009815 |
| 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | -0.005264 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007383 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007843 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.008039 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.010301 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.013158 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.006695 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.021245 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.007113 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.013844 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007585 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.017652 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.023412 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.005219 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.011925 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006680 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.005250 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.007101 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.011207 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.007580 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009425 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.012579 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006464 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005792 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.006005 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008263 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009579 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011580 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013572 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.018174 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.021336 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.010953 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.012837 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018965 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022981 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.012050 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.014613 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010540 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.012499 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005546 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006409 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007832 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.009962 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005985 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006584 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005889 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007916 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.005688 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007278 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009212 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.011329 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.005649 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.006987 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.009974 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.012382 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.006178 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007623 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.005640 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.006766 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.005446 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005476 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.006005 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008263 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009579 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011580 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013572 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.018174 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.021336 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.010953 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.012837 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018965 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022981 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.012050 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.014613 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010540 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.012499 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005546 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006409 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007832 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.009962 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005985 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006584 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005889 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007916 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.005688 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007278 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009212 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.011329 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.005649 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.006987 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.009974 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.012382 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.006178 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007623 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.005640 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.006766 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.005446 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.005133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5585 %
Double Excitation Contribution (+/-): 0.5102 % / 0.9313 %
||T1||/||T2|| : 8.2687
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 | | 0.515038 |
| 2 2 | 2 1 | 226 | | -0.379877 |
| 2 2 | 3 1 | 227 | | 0.218183 |
| 3 3 | 1 1 | 256 | | 0.515038 |
| 3 3 | 2 1 | 257 | | -0.379877 |
| 3 3 | 3 1 | 258 | | 0.218183 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.004849 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006173 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.005975 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.004907 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.006017 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.006613 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.005213 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009326 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010703 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006630 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007604 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.005744 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006424 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005011 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.005438 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007278 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008571 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005637 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006510 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009196 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010781 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007008 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008082 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005373 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.004849 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006173 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005975 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.004907 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006017 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006613 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.005213 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009326 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.010703 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006630 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007604 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.005744 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006424 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005011 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.005438 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007278 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.008571 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005637 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006510 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009196 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010781 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007008 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008082 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005373 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.004936 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014060 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.007749 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017289 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.012503 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010149 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005504 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007243 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006450 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005066 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008163 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012181 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008340 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007427 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005600 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005526 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.004881 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010768 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011331 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.013885 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011223 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008058 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.006098 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012427 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013399 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008206 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009582 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006558 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007650 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005494 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004861 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011331 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.011297 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011280 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006475 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007640 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009602 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.009414 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005345 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006210 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005081 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005610 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.013885 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011223 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011280 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006475 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009418 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005408 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005973 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008058 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.006098 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007640 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005408 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.004911 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012427 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013399 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009602 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009414 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005973 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008206 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009582 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.005345 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006210 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006558 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007650 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005081 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005610 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005494 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004861 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.004936 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014060 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007749 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017289 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012503 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010149 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005504 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007243 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006450 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005066 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008163 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012181 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008340 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007427 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005600 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005526 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.004881 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005116 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005116 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005116 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.004803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4741 %
Double Excitation Contribution (+/-): 0.3590 % / 1.1668 %
||T1||/||T2|| : 8.0335
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 | | 0.535397 |
| 2 2 | 2 1 | 226 | | -0.376937 |
| 3 3 | 1 1 | 256 | | -0.535397 |
| 3 3 | 2 1 | 257 | | 0.376937 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.004996 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006533 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005067 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006264 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.005312 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.006006 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.006994 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.005361 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009470 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011257 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006292 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007701 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.005796 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006746 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.005523 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007436 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008977 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005420 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006556 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009416 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011271 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006760 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008110 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005591 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.004996 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006533 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005067 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006264 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.005312 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006006 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006994 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.005361 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.009470 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.011257 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006292 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007701 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.005796 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.006746 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.005523 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007436 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008977 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005420 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006556 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009416 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011271 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006760 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008110 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005591 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005389 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015049 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008251 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018200 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013086 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010622 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005749 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007558 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006730 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005262 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008501 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012351 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008356 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007461 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005603 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005216 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.012838 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013380 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.010423 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.016516 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.005586 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009656 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011971 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015297 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008345 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010238 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006599 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008312 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005786 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.005088 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013380 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.012966 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.005825 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012875 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008701 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008183 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011243 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005011 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006451 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006110 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.010423 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016516 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005825 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012875 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.010137 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.005979 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006441 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.005586 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.009656 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008701 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.005979 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.005391 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011971 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015297 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008183 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011243 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006441 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008345 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.010238 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.005011 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006451 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.006599 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008312 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006110 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005786 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.005088 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005389 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.015049 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008251 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018200 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.013086 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010622 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005749 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007558 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006730 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.005262 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008501 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012351 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008356 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007461 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005603 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005216 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005325 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005267 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005267 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.005325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004941
*******************************************************************************
--------------------------
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 0.2430971469 6.6150098660
2 0.3206493369 8.7253123044
3 0.3234236452 8.8008050720
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.120200411455883
@@ 2 2 -107.042648221455593
@@ 2 3 -107.039873913210371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0909 %
Double Excitation Contribution : 4.9091 %
||T1||/||T2|| : 4.4012
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 | | 0.820691 |
| 1 2 | 2 1 | 126 | | 0.425075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.054577 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058376 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.045422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3207 %
Double Excitation Contribution : 4.6793 %
||T1||/||T2|| : 4.5134
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 | | -0.748799 |
| 2 1 | 2 4 | 95 | | 0.522896 |
| 2 1 | 3 4 | 96 | | -0.244786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010705 |
| 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.009308 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014263 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012365 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.019721 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.012209 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.017705 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.008941 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013481 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.008993 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.015890 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.017190 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.018889 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.023942 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.012389 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.039988 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.013283 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.023698 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | 0.017617 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | -0.024234 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.039355 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.021981 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.041503 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | -0.027859 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.022207 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.011298 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.017421 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.012331 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014031 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.012306 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.012451 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.011480 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.018284 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.010075 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | -0.027598 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.018777 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.022828 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029928 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015102 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | -0.015549 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | 0.020207 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.028353 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.018261 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.030129 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | 0.017340 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.016325 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.013137 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.009968 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | -0.012257 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | 0.017518 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.026715 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.016781 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.028991 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | 0.017284 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.015789 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.012711 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.009842 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | 0.012793 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009469 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012706 |
| 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009166 |
| 2 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009182 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011521 |
| 2 1 1 1 | 15 30 2 3 | 46 142 | 27682 | 0.008911 |
| 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | -0.009798 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.011002 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.010190 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010828 |
| 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008923 |
| 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | 0.008987 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.010806 |
| 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | 0.008911 |
| 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | 0.008970 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.015345 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.031737 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042141 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009956 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021028 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.009379 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | 0.011955 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | 0.020019 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | -0.026185 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.040723 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.022979 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.042419 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | -0.028055 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | 0.022579 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.011450 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | 0.009762 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | -0.008822 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | 0.013406 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | 27010 | -0.008929 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | 0.012245 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | 0.009192 |
| 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | 0.010952 |
| 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | -0.011469 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | 0.014793 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.014427 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | -0.008728 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | -0.017724 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | 0.012392 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | -0.014137 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | 0.012088 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.012761 |
| 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | -0.009918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.008653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2314 %
Double Excitation Contribution : 4.7686 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.219825 |
| 1 2 | 2 1 | 126 | | 0.494103 |
| 1 2 | 3 1 | 127 | | 0.655616 |
| 1 2 | 4 1 | 128 | | -0.324028 |
| 1 2 | 7 1 | 131 | | 0.292046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.043759 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.045743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
*******************************************************************************
--------------------------
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 0.2406934169 6.5496010443
2 0.3182699128 8.6605648787
3 0.3197096598 8.6997423885
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.122604141496922
@@ 2 2 -107.045027645640758
@@ 2 3 -107.043587898601913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3693 %
Double Excitation Contribution (+/-): 0.4177 % / 1.2129 %
||T1||/||T2|| : 7.7669
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 | | 0.820727 |
| 1 2 | 2 1 | 126 | | 0.443217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026630 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4224 %
Double Excitation Contribution (+/-): 0.4308 % / 1.1467 %
||T1||/||T2|| : 7.8987
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 | | -0.741805 |
| 2 1 | 2 4 | 95 | | 0.536734 |
| 2 1 | 3 4 | 96 | | -0.259058 |
| 2 1 | 4 4 | 97 | | 0.204274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005245 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007068 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006138 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.005728 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009769 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005744 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.006060 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005921 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008773 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006677 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.007522 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008322 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.009428 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011625 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006010 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019690 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006601 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.011664 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.007632 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.008769 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.010474 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012063 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016822 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.019556 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.009431 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.010944 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017092 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.020615 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011571 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.013802 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009300 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011027 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005609 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006790 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008649 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005622 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006111 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005138 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006953 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.005424 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005914 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006204 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008737 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013839 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009337 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011591 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015296 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007811 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005068 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.008384 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008708 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013522 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.008654 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011988 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015108 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007249 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008839 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.006889 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008233 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005504 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006667 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005075 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005450 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006348 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.007822 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009069 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011731 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013812 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.007538 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.008679 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012393 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014970 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007250 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008910 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.006901 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008149 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005259 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006555 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005068 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006591 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005067 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006865 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005978 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005636 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005610 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005374 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005367 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007618 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015708 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020891 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010464 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005943 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.007903 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.005035 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.011555 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.014631 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.019455 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.007559 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.010844 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.016825 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.020751 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011660 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.013829 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.009294 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.011073 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005623 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.006887 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | -0.006293 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.006016 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006985 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.006908 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.008723 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005702 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.006109 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005223 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006961 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.005308 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.006556 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005538 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.005024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.4000 % / 1.1766 %
||T1||/||T2|| : 7.9012
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 | | -0.258800 |
| 1 2 | 2 1 | 126 | | 0.480436 |
| 1 2 | 3 1 | 127 | | 0.642768 |
| 1 2 | 4 1 | 128 | | -0.343914 |
| 1 2 | 7 1 | 131 | | 0.324059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005488 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.009094 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.005260 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.009383 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.006233 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.005403 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.006636 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.006819 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.006325 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.007075 |
| 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | -0.005946 |
| 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | -0.005630 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.005561 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.005523 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.010411 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.005469 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.007682 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.009831 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.006535 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.009187 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.015123 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.008309 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.016271 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.012599 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.009339 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.005036 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | -0.006332 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.006502 |
| 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.005931 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005346 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.007892 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006058 |
| 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.007612 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009084 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.012636 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.021075 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.011661 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.022301 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.016521 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012790 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.006872 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.008706 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008497 |
| 2 1 1 1 | 18 18 1 4 | 18 186 | (-) 36278 | -0.006175 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006488 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.007553 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.008815 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.010222 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.014544 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.017122 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.007702 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.009118 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014495 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.017421 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.010869 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.013028 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007839 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009663 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.005095 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | 0.005309 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.006577 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | -0.005325 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | 0.006500 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.005813 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.006979 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.005731 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.007236 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.006942 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010206 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.006681 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.011662 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.007927 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.006829 |
| 2 1 1 1 | 12 19 4 4 | 105 187 | (-) 36561 | 0.005030 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.005705 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006475 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.009067 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.006982 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.005266 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.008286 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | -0.005909 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.008274 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | 0.005779 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.007397 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.007214 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.008540 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.011545 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.005595 |
| 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.005947 |
| 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.005351 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.008086 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.011215 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.005978 |
| 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | -0.005221 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.005413 |
| 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | -0.006345 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005363 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.005677 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.005553 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.006195 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.007319 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.010070 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.012904 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.005189 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.006305 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.010353 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.013030 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.008393 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.010141 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.005592 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.007148 |
| 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.005539 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.005664 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.006826 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.008033 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.013741 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007452 |
| 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.006578 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010734 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.013458 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.006606 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.005369 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.007455 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.009665 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.006213 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | -0.005334 |
| 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | -0.006299 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.005528 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.008801 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.005041 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.009949 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.008554 |
| 1 1 2 1 | 50 23 1 4 | 174 191 | (-) 37414 | 0.005819 |
| 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.006368 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.006235 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.008832 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.006345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.005022
*******************************************************************************
--------------------------
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 0.2430971469 6.6150098660
2 0.3206493369 8.7253123044
3 0.3234236452 8.8008050720
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.120200411455912
@@ 3 2 -107.042648221455593
@@ 3 3 -107.039873913210400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0909 %
Double Excitation Contribution : 4.9091 %
||T1||/||T2|| : 4.4012
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 | | 0.820691 |
| 1 3 | 2 1 | 142 | | 0.425075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.045422 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.054577 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3207 %
Double Excitation Contribution : 4.6793 %
||T1||/||T2|| : 4.5134
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 | | -0.748799 |
| 3 1 | 2 4 | 95 | | 0.522896 |
| 3 1 | 3 4 | 96 | | -0.244786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010705 |
| 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.009308 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014263 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012365 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.019721 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.012209 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.017705 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.008941 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013481 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.008993 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.015890 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.017190 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.018889 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.023942 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.012389 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.039988 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.013283 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.023698 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | 0.020019 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | -0.026185 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.040723 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.022979 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.042419 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | -0.028055 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.022579 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.011450 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.017724 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.012392 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014137 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.012306 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.012451 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.011480 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.018284 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.010075 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | -0.027598 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.018777 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.022828 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029928 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015102 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | -0.012257 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | 0.017518 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.026715 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.016781 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.028991 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | 0.017284 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.015789 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.012711 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.009842 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | -0.015549 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | 0.020207 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.028353 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.018261 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.030129 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | 0.017340 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.016325 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.013137 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.009968 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | 0.012793 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009469 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012706 |
| 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009166 |
| 3 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009182 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011521 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.010190 |
| 3 1 1 1 | 15 30 3 3 | 77 142 | 27713 | 0.008911 |
| 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | -0.009798 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.011002 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010806 |
| 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008911 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.015345 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.031737 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042141 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009956 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021028 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.009379 |
| 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | 0.008970 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.010828 |
| 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | 0.008923 |
| 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | 0.008987 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | 0.011955 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | 0.017617 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | -0.024234 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.039355 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.021981 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.041503 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | -0.027859 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | 0.022207 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.011298 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | -0.017421 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | 0.012331 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | -0.014031 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | 0.009762 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | -0.008822 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | 0.013406 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | 27010 | -0.008929 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | 0.012245 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | 0.009192 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | 0.012088 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.012761 |
| 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | 0.010952 |
| 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | -0.011469 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | 0.014793 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.014427 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | -0.008728 |
| 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | -0.009918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.008653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2314 %
Double Excitation Contribution : 4.7686 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.219825 |
| 1 3 | 2 1 | 142 | | 0.494103 |
| 1 3 | 3 1 | 143 | | 0.655616 |
| 1 3 | 4 1 | 144 | | -0.324028 |
| 1 3 | 7 1 | 147 | | 0.292046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.043759 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.045743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
*******************************************************************************
--------------------------
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 0.2406934169 6.5496010443
2 0.3182699128 8.6605648787
3 0.3197096598 8.6997423885
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.122604141496950
@@ 3 2 -107.045027645640758
@@ 3 3 -107.043587898601956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3693 %
Double Excitation Contribution (+/-): 0.4177 % / 1.2129 %
||T1||/||T2|| : 7.7669
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 | | 0.820727 |
| 1 3 | 2 1 | 142 | | 0.443217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026630 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4224 %
Double Excitation Contribution (+/-): 0.4308 % / 1.1467 %
||T1||/||T2|| : 7.8987
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 | | -0.741805 |
| 3 1 | 2 4 | 95 | | 0.536734 |
| 3 1 | 3 4 | 96 | | -0.259058 |
| 3 1 | 4 4 | 97 | | 0.204274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005245 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007068 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006138 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.005728 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009769 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005744 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.006060 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005921 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008773 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006677 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.007522 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008322 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.009428 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011625 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006010 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019690 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006601 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.011664 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.007903 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.005035 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.011555 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014631 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.019455 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.007559 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.010844 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.016825 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.020751 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011660 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.013829 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009294 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011073 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005623 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006908 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008723 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005702 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006109 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005223 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006961 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.005424 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005914 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006204 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008737 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013839 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009337 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011591 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015296 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007811 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006348 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009069 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013812 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.008679 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014970 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008910 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008149 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006555 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005068 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005068 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.008384 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008708 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013522 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.008654 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011988 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015108 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007249 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008839 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.006889 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008233 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005504 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006667 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005075 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006591 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005067 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006865 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005978 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005610 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005636 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005367 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007618 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015708 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020891 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010464 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005374 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005943 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.008769 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.012063 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.019556 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.010944 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.020615 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.013802 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.011027 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005609 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.008649 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.006111 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006953 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.006887 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | -0.006293 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.006556 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006889 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.006016 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006985 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.007632 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.010474 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016822 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.009431 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017092 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011571 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.009300 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.006790 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005622 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005138 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.005308 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005538 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005450 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.007822 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011731 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.007538 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012393 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007250 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.006901 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.005024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.4000 % / 1.1766 %
||T1||/||T2|| : 7.9012
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 | | -0.258800 |
| 1 3 | 2 1 | 142 | | 0.480436 |
| 1 3 | 3 1 | 143 | | 0.642768 |
| 1 3 | 4 1 | 144 | | -0.343914 |
| 1 3 | 7 1 | 147 | | 0.324059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.006345 |
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005363 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.005677 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.006819 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.007075 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005488 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.009094 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.005260 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.009383 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.006233 |
| 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | -0.005946 |
| 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | -0.005630 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.006535 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.009187 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.015123 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.008309 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.016271 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.012599 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.009339 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.005036 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | -0.006332 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.006502 |
| 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.005539 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.005664 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.006826 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.008033 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.013741 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007452 |
| 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.006578 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010734 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.013458 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.006606 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.007553 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.010222 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.017122 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.009118 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.017421 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.013028 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009663 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.005095 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.006577 |
| 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | 0.006500 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009084 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.012636 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.021075 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.011661 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.022301 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.016521 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012790 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.006872 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.008706 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008497 |
| 3 1 1 1 | 24 41 4 4 | 117 209 | (-) 40885 | -0.006175 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.005813 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.006979 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.005731 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.007236 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.007927 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.006829 |
| 3 1 1 1 | 8 43 1 4 | 8 211 | (-) 41168 | 0.005030 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.008286 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.008274 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.007397 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.005528 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.008801 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.005041 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.009949 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.008554 |
| 3 1 1 1 | 15 47 3 4 | 77 215 | (-) 42021 | 0.005819 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.007214 |
| 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.005947 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.005403 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.005561 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.005523 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.010411 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.005469 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.007682 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.009831 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.005553 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.007319 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.012904 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.006305 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.013030 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.010141 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.007148 |
| 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.005931 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005346 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.007892 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006058 |
| 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.007612 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.005705 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.009067 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.005369 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.009665 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.006213 |
| 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | -0.005334 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.006942 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010206 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.006681 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.011662 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.006982 |
| 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | -0.006299 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.008540 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.011545 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.005595 |
| 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.006368 |
| 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.005351 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.006235 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.008832 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.005413 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.008086 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.011215 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.005978 |
| 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | -0.005221 |
| 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | 0.006345 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.006195 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.008815 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.005189 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.007702 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.006325 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.010353 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014495 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.007455 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | 0.005909 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.008393 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.010869 |
| 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | -0.005779 |
| 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | -0.005309 |
| 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | 0.005325 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006488 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.006636 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.010070 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.014544 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006475 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.005266 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.005592 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.005022
*******************************************************************************
--------------------------
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 0.3031466271 8.2490393417
2 0.3043967053 8.2830556996
3 0.3771873676 10.2637903796
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.060150931314553
@@ 4 2 -107.058900853123205
@@ 4 3 -106.986110190779939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0404 %
Double Excitation Contribution : 4.9596 %
||T1||/||T2|| : 4.3775
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 | | 0.538207 |
| 2 3 | 2 1 | 97 | | -0.366113 |
| 3 2 | 1 1 | 65 | | 0.538206 |
| 3 2 | 2 1 | 66 | | -0.366113 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010707 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010649 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010649 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010707 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010052 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009079 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013132 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010183 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012582 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016997 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022737 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036155 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020673 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037937 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.026478 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021669 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011612 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015119 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013530 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010444 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014727 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019218 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029692 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016889 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030139 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.020479 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016611 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011741 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010249 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015622 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012575 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016589 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.024555 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015251 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025951 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.016494 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014979 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010740 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.009732 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.010658 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013965 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022537 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.013469 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009324 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017973 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022573 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011197 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014727 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019218 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029692 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016889 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030139 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020479 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016611 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.010270 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.014799 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.010613 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012623 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015622 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014979 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010740 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010403 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009172 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012714 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012394 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.009401 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009732 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.010658 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.013965 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022537 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.013469 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009324 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017973 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022573 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011378 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014646 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020333 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.013168 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020948 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012260 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011740 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009172 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012714 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012394 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010052 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009079 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013132 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.010183 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012582 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011741 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010249 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016997 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022737 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.036155 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020673 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037937 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.026478 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021669 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011378 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014646 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020333 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.013168 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020948 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012260 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011197 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.010270 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014799 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.010613 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012623 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011134 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010403 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008959 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.009401 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011612 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015120 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013530 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.010444 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011740 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012575 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016589 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024555 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015251 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025951 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.016494 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011134 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.194977
Printed all double excitations greater than 0.008908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2674 %
Double Excitation Contribution : 4.7326 %
||T1||/||T2|| : 4.4866
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 | | -0.540545 |
| 2 3 | 2 1 | 97 | | 0.365057 |
| 3 2 | 1 1 | 65 | | 0.540545 |
| 3 2 | 2 1 | 66 | | -0.365057 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010771 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010771 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010771 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010771 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010071 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009085 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013174 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010213 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012632 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014569 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021135 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.035418 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020143 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037757 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.026515 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021620 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011599 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015096 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013544 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010436 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014569 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019045 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029594 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016824 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030208 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.020609 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016676 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.008769 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011813 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010318 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015598 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008956 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014172 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023203 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.014408 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025415 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.016331 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014753 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010591 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.009770 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.010724 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.014025 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.022645 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013528 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009377 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018060 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022679 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011250 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014569 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.019045 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029594 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.016824 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030208 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020609 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016676 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.010249 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.014772 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.010602 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012607 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015598 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014753 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010591 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010142 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.010471 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011521 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.009438 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009770 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.010724 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014025 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022645 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.013528 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009377 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018060 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022679 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011046 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014172 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.019962 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.012845 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020791 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012292 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011674 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010471 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011521 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010071 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009085 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013174 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010213 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012632 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008769 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011813 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010318 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014569 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021135 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.035418 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.020143 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037757 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.026515 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021620 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011046 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014172 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019962 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.012845 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020791 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.012292 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011250 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.010249 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014772 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.010602 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012607 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010471 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010142 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.009438 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011599 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015096 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013544 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.010436 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011674 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.008956 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014172 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023203 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.014408 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025415 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.016331 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.010471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.008702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2094 %
Double Excitation Contribution : 4.7906 %
||T1||/||T2|| : 4.4580
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 | | 0.410148 |
| 2 3 | 2 1 | 97 | | 0.515956 |
| 3 2 | 1 1 | 65 | | 0.410212 |
| 3 2 | 2 1 | 66 | | 0.516038 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010254 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.010223 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.010221 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010252 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.010283 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.009776 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012861 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.014886 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027496 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.014019 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028672 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021769 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.016311 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.008763 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011132 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011108 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011007 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.011388 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022314 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.010468 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022312 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017334 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012231 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.009591 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.021942 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.010990 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013566 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022756 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034018 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020497 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.036348 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.024959 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020943 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011234 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014655 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012860 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.010111 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.009277 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009835 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.011154 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.009437 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.009854 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.017766 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.008867 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.008954 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.013426 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017085 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011006 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.011387 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022311 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.010466 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.022308 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.017331 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012229 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009124 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.009326 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.009876 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.013633 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021535 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.013464 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.017566 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.021938 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.010989 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020940 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011232 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014652 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012858 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.010110 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.009438 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.009856 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.017769 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.008869 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.008955 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.013428 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017087 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.012522 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.009904 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012120 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010688 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019652 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027624 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017099 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028868 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019089 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.016172 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.011449 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009717 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.010282 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.009774 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012860 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.014884 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027492 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.014016 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.028668 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021765 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016308 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010686 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.019649 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027619 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017096 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028864 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019086 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009125 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.009328 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.009877 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.013635 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.021538 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.013466 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.017569 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.009854 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012115 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.008902 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.013569 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.008762 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011130 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011106 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.009590 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.012520 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.009903 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012118 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.016170 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011447 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009715 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013564 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022752 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034013 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020494 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.036342 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.024955 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.009275 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009833 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.011152 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.009853 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012114 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.008901 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.013566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.008755
*******************************************************************************
--------------------------
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 0.3000654567 8.1651964293
2 0.3040019260 8.2723132090
3 0.3764283523 10.2431365212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.063232101742969
@@ 4 2 -107.059295632403135
@@ 4 3 -106.986869206131573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4741 %
Double Excitation Contribution (+/-): 0.3590 % / 1.1669 %
||T1||/||T2|| : 8.0334
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 | | 0.535392 |
| 2 3 | 2 1 | 97 | | -0.376939 |
| 3 2 | 1 1 | 65 | | 0.535394 |
| 3 2 | 2 1 | 66 | | -0.376941 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005267 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005325 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005325 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005267 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.004995 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006533 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005067 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006265 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007132 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010358 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017442 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009928 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018705 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013158 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010733 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005768 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007519 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006727 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005213 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005704 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008409 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010423 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014125 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005586 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007979 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011972 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014791 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008345 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010165 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006599 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008200 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005824 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005090 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006759 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008111 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007126 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011856 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007293 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013112 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008501 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007631 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005524 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.005312 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006005 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.006994 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009470 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011257 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.005796 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.006745 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007437 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008978 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009417 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011272 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005590 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005704 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008409 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014125 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007979 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014791 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010165 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008200 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.005362 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006292 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007702 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.005523 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005420 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006556 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006759 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008111 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007631 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005524 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005208 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005665 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006448 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005312 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006005 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006994 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009470 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011257 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.005796 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.006745 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007437 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008978 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009417 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011272 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005839 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005826 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009521 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006141 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008182 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010485 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005010 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006309 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005942 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005665 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006448 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.004995 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006533 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005067 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006265 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005824 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005090 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007132 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010357 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017442 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009928 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018705 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013158 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010733 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005839 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009521 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.006141 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010485 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006309 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005590 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005362 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006292 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007702 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.005523 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005420 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006556 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005208 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005768 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007519 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006727 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005213 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.005942 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007126 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011856 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007293 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013112 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008501 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010423 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005826 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.005586 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011972 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008182 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008345 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.005010 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.3709 % / 1.2275 %
||T1||/||T2|| : 7.8461
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 | | -0.548332 |
| 2 3 | 2 1 | 97 | | 0.371240 |
| 3 2 | 1 1 | 65 | | 0.548330 |
| 3 2 | 2 1 | 66 | | -0.371239 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005419 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005419 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005419 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005419 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005124 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005060 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006688 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005188 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006406 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008567 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011473 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018329 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010475 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019308 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013512 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011045 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005927 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007723 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006907 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005347 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005943 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008740 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011003 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014577 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005901 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008224 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012567 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015143 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008655 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010376 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006876 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008372 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005926 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005192 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006615 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007942 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006243 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008221 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012320 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007599 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013122 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008399 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007588 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005476 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.005435 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006133 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007135 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.009674 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011500 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.005904 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.006873 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007586 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009166 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009609 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011508 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005707 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005944 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008740 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014577 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008224 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015143 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010376 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008372 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.005260 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006159 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007542 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005413 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005303 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006426 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006615 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007942 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007588 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005476 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006244 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006270 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005435 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006133 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007135 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009674 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011499 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.005904 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.006873 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007586 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009166 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009609 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011507 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005968 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005997 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009515 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006208 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008418 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010343 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006135 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005843 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006244 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006270 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005124 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005060 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006688 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005188 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006406 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005926 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005192 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008567 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011473 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018329 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.010475 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019308 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.013512 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011045 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005968 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009515 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006208 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010343 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.006135 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005707 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005260 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006159 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007542 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.005413 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005303 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006426 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005927 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007723 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006907 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005348 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005843 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006243 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008221 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012320 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.007599 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013122 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008399 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011003 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005997 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.005901 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012567 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008418 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008655 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.005057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3755 %
Double Excitation Contribution (+/-): 0.4143 % / 1.2103 %
||T1||/||T2|| : 7.7818
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 | | 0.431665 |
| 2 3 | 2 1 | 97 | | 0.510666 |
| 3 2 | 1 1 | 65 | | 0.431601 |
| 3 2 | 2 1 | 66 | | 0.510578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005402 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005137 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005760 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009138 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014539 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.007943 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015207 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011400 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008631 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005873 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005833 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011290 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007602 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010621 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011826 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006921 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006194 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010226 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011890 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007679 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009058 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005326 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006501 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.009051 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010888 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | -0.005452 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008115 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009428 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016698 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009357 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017795 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.012378 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010274 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005533 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007230 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006352 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.005460 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.005183 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008007 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009316 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005851 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007057 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007501 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008976 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007603 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011828 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006194 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011892 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009060 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.006502 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005695 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006786 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008907 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010700 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005698 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006691 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007178 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008722 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.009053 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010890 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | -0.005453 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010276 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005534 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007231 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006353 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.005182 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008006 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009315 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005850 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007056 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007500 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008974 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.006202 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.006004 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007086 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007471 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010964 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013533 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007541 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011323 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014074 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007760 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009489 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006301 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007910 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005633 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005402 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005137 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005761 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009139 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014541 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.007944 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015209 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011402 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008633 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011291 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007087 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007473 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013535 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007542 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014076 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009491 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005694 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006785 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008905 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010698 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005697 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006690 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007177 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008720 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006018 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006702 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005874 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005833 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.006203 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.006005 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007912 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005634 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008116 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009430 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016701 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009359 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017798 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012381 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010622 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010966 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006922 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.005460 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006019 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010227 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011326 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006703 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007680 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007761 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005327 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.005098
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 : -107.3632975584041986
Iter. 1: Coupled cluster CC3 energy : -107.3748952642791039
Iter. 2: Coupled cluster CC3 energy : -107.3742225076786525
Iter. 3: Coupled cluster CC3 energy : -107.3743402878652518
Iter. 4: Coupled cluster CC3 energy : -107.3744332245192084
Iter. 5: Coupled cluster CC3 energy : -107.3744441356119523
Iter. 6: Coupled cluster CC3 energy : -107.3744342870707982
Iter. 7: Coupled cluster CC3 energy : -107.3744349303596124
Iter. 8: Coupled cluster CC3 energy : -107.3744359283471823
Iter. 9: Coupled cluster CC3 energy : -107.3744356212631601
Iter. 10: Coupled cluster CC3 energy : -107.3744357175241362
Iter. 11: Coupled cluster CC3 energy : -107.3744357432947822
Iter. 12: Coupled cluster CC3 energy : -107.3744357088022099
Iter. 13: Coupled cluster CC3 energy : -107.3744357088911130
CC3 energy converged to within 0.10D-07 is -107.374435708891
Final 2-norm of the CC vector function: 1.83617136D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.3632975584
Total CC3 energy: -107.3744357089
+--------------------------------------------+
! 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= 0.318616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539181544 6.9094644579
2 0.3011116741 8.1936654530
3 0.3130585866 8.5187574797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.120517554467853
@@ 1 2 -107.073324034827877
@@ 1 3 -107.061377122309608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5093 %
Double Excitation Contribution : 9.4907 %
||T1||/||T2|| : 3.0881
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 | | 0.799100 |
| 1 1 | 2 4 | 170 | | 0.414502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062368 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.078512 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.067396 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.078512 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.067396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.190273
Printed all double excitations greater than 0.061614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4637 %
Double Excitation Contribution : 8.5363 %
||T1||/||T2|| : 3.2733
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 | | -0.526987 |
| 2 2 | 2 1 | 226 | | 0.361172 |
| 3 3 | 1 1 | 256 | | 0.526987 |
| 3 3 | 2 1 | 257 | | -0.361172 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.062648 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.062648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9535 %
Double Excitation Contribution : 10.0465 %
||T1||/||T2|| : 2.9923
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 | | 0.569437 |
| 2 2 | 2 1 | 226 | | -0.323157 |
| 3 3 | 1 1 | 256 | | 0.569437 |
| 3 3 | 2 1 | 257 | | -0.323157 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065480 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.065480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.189688
Printed all double excitations greater than 0.063392
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= 0.313059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253937 6.909976
2 0.301119 8.193870
3 0.313080 8.519351
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.061355318517244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5345 %
Double Excitation Contribution : 9.4655 %
||T1||/||T2|| : 3.0927
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 | | 0.799220 |
| 1 1 | 2 4 | 170 | | 0.414539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062296 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.078341 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.067322 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.078341 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.067322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.190299
Printed all double excitations greater than 0.061532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4799 %
Double Excitation Contribution : 8.5201 %
||T1||/||T2|| : 3.2767
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 | | -0.527066 |
| 2 2 | 2 1 | 226 | | 0.361167 |
| 3 3 | 1 1 | 256 | | 0.527066 |
| 3 3 | 2 1 | 257 | | -0.361167 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.062565 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.062565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9079
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9801 %
Double Excitation Contribution : 10.0199 %
||T1||/||T2|| : 2.9967
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 | | 0.569531 |
| 2 2 | 2 1 | 226 | | -0.323186 |
| 3 3 | 1 1 | 256 | | 0.569531 |
| 3 3 | 2 1 | 257 | | -0.323186 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065375 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.065375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.189716
Printed all double excitations greater than 0.063308
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= 0.301119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253979 6.911113
2 0.301133 8.194255
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.073302370102439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5875 %
Double Excitation Contribution : 9.4125 %
||T1||/||T2|| : 3.1023
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 | | 0.799469 |
| 1 1 | 2 4 | 170 | | 0.414647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062149 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.077976 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.067164 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.077976 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.067164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.190355
Printed all double excitations greater than 0.061360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5141 %
Double Excitation Contribution : 8.4859 %
||T1||/||T2|| : 3.2839
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 | | -0.527203 |
| 2 2 | 2 1 | 226 | | 0.361199 |
| 3 3 | 1 1 | 256 | | 0.527203 |
| 3 3 | 2 1 | 257 | | -0.361199 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.062382 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.062382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.191326
Printed all double excitations greater than 0.058261
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254147 6.915687
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254147 6.915691
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 -107.120288721713735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7850 %
Double Excitation Contribution : 9.2150 %
||T1||/||T2|| : 3.1388
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 | | 0.800219 |
| 1 1 | 2 4 | 170 | | 0.415276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.061595 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.076590 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.066541 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.076590 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.066541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.190562
Printed all double excitations greater than 0.060712
--------------------------
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= 0.300067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2520771824 6.8593690613
2 0.2944707028 8.0129554313
3 0.2989417712 8.1346193922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.122358526473818
@@ 1 2 -107.079965006135723
@@ 1 3 -107.075493937703229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3113 %
Double Excitation Contribution (+/-): 1.3152 % / 2.3735 %
||T1||/||T2|| : 5.1097
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 | | 0.813174 |
| 1 1 | 2 4 | 170 | | 0.431163 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039621 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2495 %
Double Excitation Contribution (+/-): 1.1726 % / 1.5779 %
||T1||/||T2|| : 5.9462
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 | | 0.516356 |
| 2 2 | 2 1 | 226 | | -0.378138 |
| 2 2 | 3 1 | 227 | | 0.209692 |
| 3 3 | 1 1 | 256 | | 0.516356 |
| 3 3 | 2 1 | 257 | | -0.378138 |
| 3 3 | 3 1 | 258 | | 0.209692 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007201 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007047 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.007942 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008219 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007956 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008526 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007939 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008353 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010180 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010590 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007687 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007983 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014692 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016055 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009995 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010974 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008138 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008747 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.006906 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007229 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009779 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011151 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007355 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008252 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011242 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012854 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008439 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009490 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007201 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007047 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007942 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008219 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007956 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008526 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007939 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008353 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010180 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010590 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007687 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007983 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014692 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016055 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009995 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010974 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008138 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008747 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.006906 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007229 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009779 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011151 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007355 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008252 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011242 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012854 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008439 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009490 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008460 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.022296 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012093 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023153 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014919 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012101 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007801 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012695 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006848 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016025 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009765 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008769 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006661 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023519 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023450 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007699 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025603 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.019869 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014997 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010600 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018627 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019388 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010276 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011922 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008390 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009528 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023450 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007699 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021893 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.019713 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011189 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013221 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013801 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.013335 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007545 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006909 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025603 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.019869 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.019713 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011189 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014074 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008495 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007370 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014997 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010600 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013221 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008495 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007495 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018627 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019388 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013801 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.013335 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007370 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010276 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011922 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007545 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008390 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009528 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006909 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008460 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022296 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012093 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023153 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014919 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012101 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007801 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012695 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006848 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016025 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009765 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008769 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.006634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0865 %
Double Excitation Contribution (+/-): 0.7297 % / 2.1838 %
||T1||/||T2|| : 5.7726
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 | | 0.533112 |
| 2 2 | 2 1 | 226 | | -0.374831 |
| 3 3 | 1 1 | 256 | | -0.533112 |
| 3 3 | 2 1 | 257 | | 0.374831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007587 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008043 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008620 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008214 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008820 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008067 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008954 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010251 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011153 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007310 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008218 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014981 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016796 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009655 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011130 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008216 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009159 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007370 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009982 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011624 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007135 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008328 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011458 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013386 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008168 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009560 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007587 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.008043 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.008620 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008214 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008820 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008067 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008954 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.010251 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011153 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.007310 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008218 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014981 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016796 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009655 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011130 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008216 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009159 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007370 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009982 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011624 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007135 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008328 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011458 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013386 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008168 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009560 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009129 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023667 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012785 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024241 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015531 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012601 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008104 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013176 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007034 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016276 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009801 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008830 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.025679 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007820 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025517 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019583 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.028342 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010320 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016709 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018123 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021712 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010617 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012454 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008432 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010257 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007820 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025517 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023352 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010713 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.021133 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014158 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012168 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015457 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007559 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007439 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.019583 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.028342 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010713 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.021133 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.014388 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008926 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007677 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010320 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016709 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014158 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008926 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007812 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018123 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021712 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012168 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015457 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007677 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.010617 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012454 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.007559 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008432 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010257 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007439 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009129 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.023667 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.012785 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024241 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015531 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012601 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008104 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013176 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007034 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016276 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009801 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.006828
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= 0.298942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252063 6.858981
2 0.294460 8.012654
3 0.298931 8.134314
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.075505145409622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3113 %
Double Excitation Contribution (+/-): 1.3152 % / 2.3735 %
||T1||/||T2|| : 5.1097
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 | | 0.813174 |
| 1 1 | 2 4 | 170 | | 0.431163 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039621 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2495 %
Double Excitation Contribution (+/-): 1.1726 % / 1.5779 %
||T1||/||T2|| : 5.9462
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 | | 0.516356 |
| 2 2 | 2 1 | 226 | | -0.378138 |
| 2 2 | 3 1 | 227 | | 0.209692 |
| 3 3 | 1 1 | 256 | | 0.516356 |
| 3 3 | 2 1 | 257 | | -0.378138 |
| 3 3 | 3 1 | 258 | | 0.209692 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007201 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007047 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.007942 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008219 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007956 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008526 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007939 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008353 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010180 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010590 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007687 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007983 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014692 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016055 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009995 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010974 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008138 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008747 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.006906 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007229 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009779 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011151 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007355 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008252 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011242 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012854 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008439 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009490 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007201 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007047 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007942 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008219 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007956 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008526 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007939 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008353 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010180 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010590 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007687 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007983 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014692 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016055 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009995 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010974 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008138 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008747 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.006906 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007229 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009779 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011151 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007355 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008252 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011242 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012854 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008439 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009490 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008460 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.022296 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012093 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023153 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014919 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012101 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007801 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012695 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006848 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016025 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009765 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008769 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006661 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023520 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023450 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007699 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025603 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.019869 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014997 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010600 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018627 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019388 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010276 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011922 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008390 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009528 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023450 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007699 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021893 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.019713 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011189 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013221 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013801 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.013335 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007545 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006909 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025603 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.019869 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.019713 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011189 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014074 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008495 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007370 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014997 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010600 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013221 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008495 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007495 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018627 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019388 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013801 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.013335 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007370 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010276 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011922 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007545 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008390 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009528 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006909 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008460 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022296 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012093 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023153 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014919 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012101 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007801 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012695 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006848 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016025 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009765 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008769 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.006634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0865 %
Double Excitation Contribution (+/-): 0.7297 % / 2.1838 %
||T1||/||T2|| : 5.7726
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 | | 0.533112 |
| 2 2 | 2 1 | 226 | | -0.374831 |
| 3 3 | 1 1 | 256 | | -0.533112 |
| 3 3 | 2 1 | 257 | | 0.374831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007587 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008043 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008620 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008214 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008820 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008067 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008954 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010251 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011153 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007310 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008218 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014981 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016796 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009655 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011130 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008216 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009159 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007370 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009982 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011624 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007135 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008328 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011458 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013386 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008168 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009560 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007587 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.008043 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.008620 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008214 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008820 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008067 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008954 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.010251 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011153 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.007310 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008218 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014981 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016796 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009655 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011130 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008216 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009159 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007370 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009982 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011624 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007135 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008328 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011458 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013386 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008168 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009560 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009129 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023667 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012785 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024241 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015531 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012601 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008104 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013176 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007034 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016276 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009801 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008830 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.025679 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007820 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025517 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019583 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.028342 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010320 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016709 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018123 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021712 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010617 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012454 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008432 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010257 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007820 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025517 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023352 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010713 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.021133 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014158 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012168 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015457 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007559 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007439 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.019583 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.028342 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010713 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.021133 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.014388 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008926 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007677 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010320 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016709 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014158 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008926 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007812 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018123 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021712 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012168 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015457 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007677 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.010617 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012454 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.007559 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008432 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010257 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007439 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009129 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.023667 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.012785 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024241 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015531 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012601 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008104 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013176 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007034 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016276 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009801 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.006828
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= 0.294460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252091 6.859756
2 0.294477 8.013139
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.079958269785465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3228 %
Double Excitation Contribution (+/-): 1.3102 % / 2.3670 %
||T1||/||T2|| : 5.1180
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 | | 0.813227 |
| 1 1 | 2 4 | 170 | | 0.431150 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039532 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2553 %
Double Excitation Contribution (+/-): 1.1695 % / 1.5751 %
||T1||/||T2|| : 5.9527
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 | | 0.516390 |
| 2 2 | 2 1 | 226 | | -0.378139 |
| 2 2 | 3 1 | 227 | | 0.209680 |
| 3 3 | 1 1 | 256 | | 0.516390 |
| 3 3 | 2 1 | 257 | | -0.378139 |
| 3 3 | 3 1 | 258 | | 0.209680 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007198 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007031 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.007924 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008202 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007940 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008510 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007923 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008337 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010164 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010575 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007677 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007974 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014672 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016035 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009984 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010964 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008130 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008739 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.006900 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007224 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009771 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011144 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007350 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008248 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011236 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012848 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008435 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009487 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007198 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007031 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007924 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008202 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007940 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008510 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007923 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008337 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010164 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010575 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007677 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007974 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014672 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016035 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009984 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010964 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008130 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008739 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.006900 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007224 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009771 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011144 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007350 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008248 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011236 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012848 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008435 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009487 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008443 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.022257 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012075 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023134 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014912 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012096 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007800 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012677 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006840 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016013 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009761 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008766 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006657 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023460 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023400 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007682 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025556 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.019832 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014974 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010583 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018609 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019369 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010269 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011915 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008386 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009524 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023400 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007682 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021853 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.019685 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011170 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013202 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013789 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.013324 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007542 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006906 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025556 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.019832 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.019685 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011170 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014060 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008487 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007366 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014974 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010583 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013202 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008487 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007486 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018609 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019369 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013789 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.013324 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007366 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010269 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011915 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007542 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008386 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009524 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006906 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008443 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022257 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012075 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023134 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014912 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012096 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007800 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012677 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006840 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016013 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009761 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008766 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.006627
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252220 6.863250
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252221 6.863293
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.122214334850099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4058 %
Double Excitation Contribution (+/-): 1.2725 % / 2.3217 %
||T1||/||T2|| : 5.1790
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 | | 0.813485 |
| 1 1 | 2 4 | 170 | | 0.431381 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.038901 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.038901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037917
*******************************************************************************
--------------------------
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= 0.323424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392672865 6.5107940630
2 0.3170831994 8.6282727663
3 0.3212307988 8.7411346860
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.135168422347647
@@ 2 2 -107.057352509459548
@@ 2 3 -107.053204910100476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5666 %
Double Excitation Contribution : 9.4334 %
||T1||/||T2|| : 3.0985
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 | | 0.799804 |
| 1 2 | 2 1 | 126 | | 0.414611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086495 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.077477 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077317 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.190333
Printed all double excitations greater than 0.061428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1705 %
Double Excitation Contribution : 8.8295 %
||T1||/||T2|| : 3.2134
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 | | -0.736316 |
| 2 1 | 2 4 | 95 | | 0.517493 |
| 2 1 | 3 4 | 96 | | -0.234758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.070299 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060103 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.071355 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.061026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2081 %
Double Excitation Contribution : 8.7919 %
||T1||/||T2|| : 3.2209
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 | | -0.209175 |
| 1 2 | 2 1 | 126 | | 0.488146 |
| 1 2 | 3 1 | 127 | | 0.645357 |
| 1 2 | 4 1 | 128 | | -0.327779 |
| 1 2 | 7 1 | 131 | | 0.286305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.068393 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.060343 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.061019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059302
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= 0.321231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239275 6.511012
2 0.317089 8.628433
3 0.321236 8.741273
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.053199836348782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5754 %
Double Excitation Contribution : 9.4246 %
||T1||/||T2|| : 3.1001
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 | | 0.799840 |
| 1 2 | 2 1 | 126 | | 0.414644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086441 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.077450 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077262 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1783 %
Double Excitation Contribution : 8.8217 %
||T1||/||T2|| : 3.2149
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 | | -0.736370 |
| 2 1 | 2 4 | 95 | | 0.517494 |
| 2 1 | 3 4 | 96 | | -0.234761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.070252 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060081 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.071307 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.061003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190975
Printed all double excitations greater than 0.059403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2155 %
Double Excitation Contribution : 8.7845 %
||T1||/||T2|| : 3.2224
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 | | -0.209201 |
| 1 2 | 2 1 | 126 | | 0.488159 |
| 1 2 | 3 1 | 127 | | 0.645382 |
| 1 2 | 4 1 | 128 | | -0.327783 |
| 1 2 | 7 1 | 131 | | 0.286318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.068351 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.060324 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.060977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.191014
Printed all double excitations greater than 0.059277
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= 0.317089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239282 6.511203
2 0.317095 8.628580
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.057341205104919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5921 %
Double Excitation Contribution : 9.4079 %
||T1||/||T2|| : 3.1031
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 | | 0.799911 |
| 1 2 | 2 1 | 126 | | 0.414685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086333 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.077402 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077134 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.190360
Printed all double excitations greater than 0.061345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1929 %
Double Excitation Contribution : 8.8071 %
||T1||/||T2|| : 3.2178
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 | | -0.736449 |
| 2 1 | 2 4 | 95 | | 0.517504 |
| 2 1 | 3 4 | 96 | | -0.234797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.070144 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060036 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.071203 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239466 6.516191
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239466 6.516193
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.134970020079805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8806 %
Double Excitation Contribution : 9.1194 %
||T1||/||T2|| : 3.1568
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 | | 0.801179 |
| 1 2 | 2 1 | 126 | | 0.415377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.084503 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076571 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.075023 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.064574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.190663
Printed all double excitations greater than 0.060397
*******************************************************************************
--------------------------
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= 0.319710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378060857 6.4710327663
2 0.3154290339 8.5832606318
3 0.3181826056 8.6581891296
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.136629623158470
@@ 2 2 -107.059006675013862
@@ 2 3 -107.056253103304101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution (+/-): 1.0013 % / 2.4130 %
||T1||/||T2|| : 5.3187
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 | | 0.815763 |
| 1 2 | 2 1 | 126 | | 0.436028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043255 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.039070 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7513 %
Double Excitation Contribution (+/-): 1.0165 % / 2.2322 %
||T1||/||T2|| : 5.4572
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 | | -0.745596 |
| 2 1 | 2 4 | 95 | | 0.537785 |
| 2 1 | 3 4 | 96 | | -0.251270 |
| 2 1 | 4 4 | 97 | | 0.203910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009203 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007659 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011581 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008429 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007546 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013283 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014337 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015060 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017914 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009320 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028271 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008935 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015456 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017686 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018545 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023002 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024244 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.032823 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035489 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018410 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019679 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026557 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030393 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014784 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017223 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012115 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013817 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007564 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009629 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009268 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009751 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009631 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013069 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019355 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012195 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014354 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017787 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007828 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011582 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016431 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.016492 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.023678 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008279 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014586 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018238 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021628 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009129 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010700 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008906 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010208 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007495 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011999 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012713 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016132 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017103 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.022037 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.024095 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013741 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014643 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018735 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021499 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008968 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010810 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008903 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010106 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007346 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007441 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007531 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007691 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007534 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019756 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024469 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017778 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011026 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023720 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028593 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.035282 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.014624 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019544 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026212 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.030529 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014980 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.017244 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012113 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013875 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.008067 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008758 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008631 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007782 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009730 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008431 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009597 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007318 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.007210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8496 %
Double Excitation Contribution (+/-): 0.9197 % / 2.2307 %
||T1||/||T2|| : 5.5445
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 | | -0.245340 |
| 1 2 | 2 1 | 126 | | 0.485117 |
| 1 2 | 3 1 | 127 | | 0.642227 |
| 1 2 | 4 1 | 128 | | -0.350396 |
| 1 2 | 7 1 | 131 | | 0.318793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.007282 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009535 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.014298 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008235 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.012347 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008856 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.009039 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.012674 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.012316 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007279 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.007652 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.009656 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.010249 |
| 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | 0.007137 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.007963 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.009384 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.008919 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.015643 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.007212 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.010034 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.011731 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.011787 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.015912 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.024067 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.013233 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.021797 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.015173 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.011146 |
| 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007660 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009231 |
| 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.007907 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.016561 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.022028 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.033534 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.018536 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.029866 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.019708 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.015214 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007647 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.009249 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008376 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.014727 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.015614 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.018963 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.020194 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.027777 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.030326 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.014774 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.016199 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.022132 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.025196 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.013911 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.016204 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.010056 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.012018 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007112 |
| 2 1 1 1 | 4 19 2 4 | 35 187 | (+) 36491 | -0.007976 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.012171 |
| 2 1 1 1 | 11 19 2 4 | 42 187 | (-) 36498 | -0.007209 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.010453 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.007503 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008726 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.008207 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.011654 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.016325 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.010328 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015722 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.009475 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.008265 |
| 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.008110 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.009909 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.010732 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012541 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015721 |
| 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.007612 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.009391 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.009111 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.008299 |
| 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.007719 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009494 |
| 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007743 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.009090 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.013048 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | -0.008145 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.010809 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008776 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.007467 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.012669 |
| 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007489 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.013658 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.018531 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.008937 |
| 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007337 |
| 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.007378 |
| 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.007204 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.009883 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.013728 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007379 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.008129 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.010081 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.011384 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.013275 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.014431 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.019217 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.022575 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.010061 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.011270 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.015733 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.018693 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.010848 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.012721 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.007160 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.008847 |
| 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.010275 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.010600 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.011823 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.013052 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.020802 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.010193 |
| 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.008589 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.013995 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.016057 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | -0.008394 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.009114 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011380 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013821 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.007670 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008896 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.012872 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007387 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.012375 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009863 |
| 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.009135 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.008477 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.011924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.007100
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= 0.318183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237788 6.470549
2 0.315435 8.583428
3 0.318187 8.658311
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.056248635882454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution (+/-): 1.0013 % / 2.4130 %
||T1||/||T2|| : 5.3187
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 | | 0.815760 |
| 1 2 | 2 1 | 126 | | 0.436031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043254 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.039069 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7536 %
Double Excitation Contribution (+/-): 1.0156 % / 2.2308 %
||T1||/||T2|| : 5.4592
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 | | -0.745619 |
| 2 1 | 2 4 | 95 | | 0.537790 |
| 2 1 | 3 4 | 96 | | -0.251268 |
| 2 1 | 4 4 | 97 | | 0.203897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009201 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007658 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011579 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008424 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007540 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013278 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014328 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015051 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017906 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009317 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028262 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008931 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015453 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017672 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018531 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.022987 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024229 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.032802 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035469 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018402 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019670 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026548 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030385 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014780 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017220 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012114 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013816 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007565 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009629 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009262 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009747 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009627 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013066 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019351 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012192 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014352 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017786 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011575 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016422 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.016483 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.023667 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008276 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014580 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018234 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021622 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009129 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010699 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008905 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010207 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007495 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011991 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012705 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016123 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017094 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.022026 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.024084 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013734 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014637 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018729 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021494 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008966 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010809 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008901 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010106 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007346 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007529 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007689 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007531 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019752 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024466 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010364 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017764 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011019 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023704 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028574 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.035261 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.014618 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019535 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026204 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.030519 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014978 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.017241 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012113 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013873 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.008066 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008756 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008630 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007783 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009730 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008428 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009596 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007316 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.007207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution (+/-): 0.9190 % / 2.2293 %
||T1||/||T2|| : 5.5465
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 | | -0.245368 |
| 1 2 | 2 1 | 126 | | 0.485128 |
| 1 2 | 3 1 | 127 | | 0.642245 |
| 1 2 | 4 1 | 128 | | -0.350394 |
| 1 2 | 7 1 | 131 | | 0.318792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.007279 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009530 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.014288 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008232 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.012347 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008849 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.009033 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.012664 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.012310 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007274 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.007649 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.009651 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.010246 |
| 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | 0.007132 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.007958 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.009377 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.008915 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.015637 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.007210 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.010032 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.011729 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.011782 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.015901 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.024052 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.013227 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.021794 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.015172 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.011145 |
| 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007659 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009231 |
| 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.007908 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.016551 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.022017 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.033518 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.018529 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.029862 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.019706 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.015213 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007647 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.009250 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008376 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.014717 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.015603 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.018952 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.020182 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.027760 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.030310 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.014767 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.016192 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.022124 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.025190 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.013908 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.016202 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.010055 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.012018 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007113 |
| 2 1 1 1 | 4 19 2 4 | 35 187 | (+) 36491 | -0.007969 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.012162 |
| 2 1 1 1 | 11 19 2 4 | 42 187 | (-) 36498 | -0.007207 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.010449 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.007502 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008726 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.008200 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.011651 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.016317 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.010324 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015719 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.009473 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.008265 |
| 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.008104 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.009904 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.010726 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012536 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015714 |
| 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.007606 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.009385 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.009102 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.008294 |
| 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.007717 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009493 |
| 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007739 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.009087 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.013045 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | -0.008143 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.010808 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008775 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.007463 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.012663 |
| 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007487 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.013651 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.018525 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.008934 |
| 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007337 |
| 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.007377 |
| 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.007205 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.009881 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.013727 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007378 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.008126 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.010073 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.011375 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.013267 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.014421 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.019205 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.022561 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.010058 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.011265 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.015729 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.018688 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.010846 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.012720 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.007161 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.008847 |
| 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.010268 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.010594 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.011816 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.013046 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.020794 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.010191 |
| 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.008588 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.013993 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.016056 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | -0.008391 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.009110 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011377 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013818 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.007670 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008894 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.012870 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007386 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.012373 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009862 |
| 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.009132 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.008475 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.011922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.007097
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= 0.315435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237824 6.471519
2 0.315441 8.583596
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.058994341629415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5927 %
Double Excitation Contribution (+/-): 0.9990 % / 2.4083 %
||T1||/||T2|| : 5.3244
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 | | 0.815801 |
| 1 2 | 2 1 | 126 | | 0.436049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043198 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.039041 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7577 %
Double Excitation Contribution (+/-): 1.0141 % / 2.2282 %
||T1||/||T2|| : 5.4628
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 | | -0.745644 |
| 2 1 | 2 4 | 95 | | 0.537802 |
| 2 1 | 3 4 | 96 | | -0.251269 |
| 2 1 | 4 4 | 97 | | 0.203882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009198 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007656 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011577 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008411 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007531 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013263 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014316 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015039 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017895 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009310 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028247 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008927 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015447 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017645 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018506 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.022956 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024200 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.032766 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035434 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018383 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019653 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026533 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030369 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014776 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017216 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012111 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013813 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007565 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009629 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009255 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009739 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009620 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013057 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019341 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012188 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014348 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017783 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011559 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016404 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.016467 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.023647 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008268 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014568 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018223 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021612 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009126 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010696 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008903 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010205 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007494 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011975 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012690 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016104 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017077 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.022004 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.024063 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013722 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014626 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018719 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021484 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008964 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010807 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008899 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010103 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007346 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008216 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007526 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007684 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007529 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009328 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019746 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024462 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017738 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011004 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023675 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028542 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.035227 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.014603 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019517 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026189 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.030504 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014974 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.017236 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012110 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013870 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.008064 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008752 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008627 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007783 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009729 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008422 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009591 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007313 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.007203
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237950 6.474939
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237951 6.474976
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.136484694069836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7151 %
Double Excitation Contribution (+/-): 0.9559 % / 2.3290 %
||T1||/||T2|| : 5.4261
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 | | 0.816142 |
| 1 2 | 2 1 | 126 | | 0.436496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.042216 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038575 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.038208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036249
*******************************************************************************
--------------------------
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= 0.323424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392672865 6.5107940630
2 0.3170831994 8.6282727663
3 0.3212307988 8.7411346860
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.135168422347618
@@ 3 2 -107.057352509459548
@@ 3 3 -107.053204910100447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5666 %
Double Excitation Contribution : 9.4334 %
||T1||/||T2|| : 3.0985
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 | | 0.799804 |
| 1 3 | 2 1 | 142 | | 0.414611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077317 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065596 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086495 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.077477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.190333
Printed all double excitations greater than 0.061428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1705 %
Double Excitation Contribution : 8.8295 %
||T1||/||T2|| : 3.2134
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 | | -0.736316 |
| 3 1 | 2 4 | 95 | | 0.517493 |
| 3 1 | 3 4 | 96 | | -0.234758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071355 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061026 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.070299 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2081 %
Double Excitation Contribution : 8.7919 %
||T1||/||T2|| : 3.2209
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 | | -0.209175 |
| 1 3 | 2 1 | 142 | | 0.488146 |
| 1 3 | 3 1 | 143 | | 0.645357 |
| 1 3 | 4 1 | 144 | | -0.327779 |
| 1 3 | 7 1 | 147 | | 0.286305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.061019 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.068393 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.060343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059302
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= 0.321231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239275 6.511012
2 0.317089 8.628433
3 0.321236 8.741273
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.053199836348767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5754 %
Double Excitation Contribution : 9.4246 %
||T1||/||T2|| : 3.1001
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 | | 0.799840 |
| 1 3 | 2 1 | 142 | | 0.414644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077262 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065570 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086441 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.077450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1783 %
Double Excitation Contribution : 8.8217 %
||T1||/||T2|| : 3.2149
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 | | -0.736370 |
| 3 1 | 2 4 | 95 | | 0.517494 |
| 3 1 | 3 4 | 96 | | -0.234761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071307 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061003 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.070252 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190975
Printed all double excitations greater than 0.059403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2155 %
Double Excitation Contribution : 8.7845 %
||T1||/||T2|| : 3.2224
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 | | -0.209201 |
| 1 3 | 2 1 | 142 | | 0.488159 |
| 1 3 | 3 1 | 143 | | 0.645382 |
| 1 3 | 4 1 | 144 | | -0.327783 |
| 1 3 | 7 1 | 147 | | 0.286318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.060977 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.068351 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.060324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.191014
Printed all double excitations greater than 0.059277
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= 0.317089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239282 6.511203
2 0.317095 8.628580
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.057341205104919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5921 %
Double Excitation Contribution : 9.4079 %
||T1||/||T2|| : 3.1031
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 | | 0.799911 |
| 1 3 | 2 1 | 142 | | 0.414685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077134 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065517 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086333 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.077402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.190360
Printed all double excitations greater than 0.061345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1929 %
Double Excitation Contribution : 8.8071 %
||T1||/||T2|| : 3.2178
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 | | -0.736449 |
| 3 1 | 2 4 | 95 | | 0.517504 |
| 3 1 | 3 4 | 96 | | -0.234797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071203 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060958 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.070144 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239466 6.516191
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239466 6.516193
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.134970020079777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8806 %
Double Excitation Contribution : 9.1194 %
||T1||/||T2|| : 3.1568
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 | | 0.801179 |
| 1 3 | 2 1 | 142 | | 0.415377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.075023 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.064574 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.084503 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.190663
Printed all double excitations greater than 0.060397
*******************************************************************************
--------------------------
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= 0.319710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378060857 6.4710327663
2 0.3154290339 8.5832606318
3 0.3181826056 8.6581891296
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.136629623158441
@@ 3 2 -107.059006675013862
@@ 3 3 -107.056253103304073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution (+/-): 1.0013 % / 2.4130 %
||T1||/||T2|| : 5.3187
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 | | 0.815763 |
| 1 3 | 2 1 | 142 | | 0.436028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039369 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043255 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.039070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7513 %
Double Excitation Contribution (+/-): 1.0165 % / 2.2322 %
||T1||/||T2|| : 5.4572
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 | | -0.745596 |
| 3 1 | 2 4 | 95 | | 0.537785 |
| 3 1 | 3 4 | 96 | | -0.251270 |
| 3 1 | 4 4 | 97 | | 0.203910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009203 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007659 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011581 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008429 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007546 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013283 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014337 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015060 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017914 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009320 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028271 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008935 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015456 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017778 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011026 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023720 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028593 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035282 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014624 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019544 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026212 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030529 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014980 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017244 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012113 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013875 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007782 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009730 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009268 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009751 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009631 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013069 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019355 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012195 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014354 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017787 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007828 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012713 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017103 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.024095 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014643 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021499 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010810 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010106 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007346 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011582 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016431 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016492 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.023678 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008279 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014586 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018238 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021628 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009129 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010700 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008906 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010208 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007495 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007441 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007691 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007534 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007531 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019756 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024469 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018545 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024244 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.035489 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.019679 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.030393 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.017223 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013817 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009629 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.008067 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009597 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008674 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008758 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008631 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017686 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023002 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.032823 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.018410 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.026557 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014784 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012115 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007564 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008431 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007318 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011999 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016132 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.022037 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013741 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018735 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008968 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.007210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8496 %
Double Excitation Contribution (+/-): 0.9197 % / 2.2307 %
||T1||/||T2|| : 5.5445
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 | | -0.245340 |
| 1 3 | 2 1 | 142 | | 0.485117 |
| 1 3 | 3 1 | 143 | | 0.642227 |
| 1 3 | 4 1 | 144 | | -0.350396 |
| 1 3 | 7 1 | 147 | | 0.318793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.008129 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.009039 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.012316 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.007652 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.010249 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.007282 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009535 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.014298 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008235 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.012347 |
| 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | 0.007137 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.007963 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.011787 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.015912 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.024067 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.013233 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.021797 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.015173 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.011146 |
| 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.010275 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.010600 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.011823 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.013052 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.020802 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.010193 |
| 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.008589 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.013995 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.016057 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.015614 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.020194 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.030326 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.016199 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.025196 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.016204 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.012018 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007112 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.016561 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.022028 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.033534 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.018536 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.029866 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.019708 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.015214 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007647 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.009249 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008376 |
| 3 1 1 1 | 10 42 4 4 | 103 210 | (+) 41067 | -0.007976 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.012171 |
| 3 1 1 1 | 17 42 4 4 | 110 210 | (-) 41074 | -0.007209 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.010453 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.007503 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008726 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.009475 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.008265 |
| 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.007612 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.009391 |
| 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007743 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.013048 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.010809 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008776 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008896 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.012872 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007387 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.012375 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009863 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.007467 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.012669 |
| 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.007378 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.009384 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.008919 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.015643 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.007212 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.010034 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.011731 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.011384 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.014431 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.022575 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.011270 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.018693 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.012721 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.008847 |
| 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007660 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009231 |
| 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.007907 |
| 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.008110 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.010732 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015721 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.009114 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013821 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.007670 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.008207 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.011654 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.016325 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.010328 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015722 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.009111 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.008299 |
| 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.007719 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009494 |
| 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007489 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.013658 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.018531 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.008937 |
| 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007337 |
| 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.009135 |
| 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.007204 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.008477 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.011924 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.009883 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.013728 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007379 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008856 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.013275 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.018963 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.009909 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007279 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.010061 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.014774 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | 0.008394 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.009656 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.015733 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.022132 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011380 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | 0.008145 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.010848 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.013911 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.010081 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.014727 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.012674 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.019217 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.027777 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012541 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.009090 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.007160 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.010056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.007100
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= 0.318183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237788 6.470549
2 0.315435 8.583428
3 0.318187 8.658311
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.056248635882426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution (+/-): 1.0013 % / 2.4130 %
||T1||/||T2|| : 5.3187
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 | | 0.815760 |
| 1 3 | 2 1 | 142 | | 0.436031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039368 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043254 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.039069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7536 %
Double Excitation Contribution (+/-): 1.0156 % / 2.2308 %
||T1||/||T2|| : 5.4592
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 | | -0.745619 |
| 3 1 | 2 4 | 95 | | 0.537790 |
| 3 1 | 3 4 | 96 | | -0.251268 |
| 3 1 | 4 4 | 97 | | 0.203897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009201 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007658 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011579 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008424 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007540 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013278 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014328 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015051 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017906 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009317 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028262 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008931 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015453 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017764 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011019 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023704 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028574 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035261 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014618 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019535 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026204 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030519 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014978 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017241 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012113 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013873 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007783 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009730 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009262 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009747 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009627 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013066 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019351 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012192 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014352 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017786 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012705 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017094 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.024084 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014637 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021494 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010809 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010106 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007346 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011575 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016422 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016483 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.023667 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008276 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014580 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018234 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021622 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009129 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010699 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008905 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010207 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007495 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007689 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007531 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007529 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019752 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024466 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010364 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018531 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024229 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.035469 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.019670 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.030385 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.017220 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013816 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009629 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.008066 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009596 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008674 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008756 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008630 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017672 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.022987 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.032802 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.018402 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.026548 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014780 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012114 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007565 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008428 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007316 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011991 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016123 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.022026 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013734 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018729 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008966 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.007207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution (+/-): 0.9190 % / 2.2293 %
||T1||/||T2|| : 5.5465
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 | | -0.245368 |
| 1 3 | 2 1 | 142 | | 0.485128 |
| 1 3 | 3 1 | 143 | | 0.642245 |
| 1 3 | 4 1 | 144 | | -0.350394 |
| 1 3 | 7 1 | 147 | | 0.318792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.008126 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.009033 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.012310 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.007649 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.010246 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.007279 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009530 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.014288 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008232 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.012347 |
| 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | 0.007132 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.007958 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.011782 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.015901 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.024052 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.013227 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.021794 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.015172 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.011145 |
| 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.010268 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.010594 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.011816 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.013046 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.020794 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.010191 |
| 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.008588 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.013993 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.016056 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.015603 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.020182 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.030310 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.016192 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.025190 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.016202 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.012018 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007113 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.016551 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.022017 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.033518 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.018529 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.029862 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.019706 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.015213 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007647 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.009250 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008376 |
| 3 1 1 1 | 10 42 4 4 | 103 210 | (+) 41067 | -0.007969 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.012162 |
| 3 1 1 1 | 17 42 4 4 | 110 210 | (-) 41074 | -0.007207 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.010449 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.007502 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008726 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.009473 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.008265 |
| 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.007606 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.009385 |
| 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007739 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.013045 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.010808 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008775 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008894 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.012870 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007386 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.012373 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009862 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.007463 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.012663 |
| 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.007377 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.009377 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.008915 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.015637 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.007210 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.010032 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.011729 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.011375 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.014421 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.022561 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.011265 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.018688 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.012720 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.008847 |
| 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007659 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009231 |
| 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.007908 |
| 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.008104 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.010726 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015714 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.009110 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013818 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.007670 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.008200 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.011651 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.016317 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.010324 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015719 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.009102 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.008294 |
| 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.007717 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009493 |
| 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007487 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.013651 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.018525 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.008934 |
| 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007337 |
| 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.009132 |
| 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.007205 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.008475 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.011922 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.009881 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.013727 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007378 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008849 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.013267 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.018952 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.009904 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007274 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.010058 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.014767 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | 0.008391 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.009651 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.015729 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.022124 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011377 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | 0.008143 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.010846 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.013908 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.010073 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.014717 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.012664 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.019205 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.027760 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012536 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.009087 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.007161 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.010055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.007097
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= 0.315435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237824 6.471519
2 0.315441 8.583596
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.058994341629415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5927 %
Double Excitation Contribution (+/-): 0.9990 % / 2.4083 %
||T1||/||T2|| : 5.3244
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 | | 0.815801 |
| 1 3 | 2 1 | 142 | | 0.436049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039309 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043198 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.039041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7577 %
Double Excitation Contribution (+/-): 1.0141 % / 2.2282 %
||T1||/||T2|| : 5.4628
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 | | -0.745644 |
| 3 1 | 2 4 | 95 | | 0.537802 |
| 3 1 | 3 4 | 96 | | -0.251269 |
| 3 1 | 4 4 | 97 | | 0.203882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009198 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007656 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011577 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008411 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007531 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013263 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014316 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015039 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017895 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009310 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028247 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008927 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015447 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017738 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011004 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023675 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028542 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035227 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014603 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019517 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026189 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030504 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014974 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017236 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012110 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013870 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007783 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009729 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009255 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009739 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009620 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013057 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019341 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012188 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014348 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017783 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012690 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017077 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.024063 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014626 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021484 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010807 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010103 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007346 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011559 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016404 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016467 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.023647 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008268 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014568 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018223 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021612 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009126 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010696 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008903 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010205 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007494 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008216 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007684 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007529 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007526 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009328 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019746 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024462 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018506 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024200 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.035434 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.019653 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.030369 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.017216 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013813 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009629 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.008064 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009591 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008671 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008752 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008627 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017645 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.022956 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.032766 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.018383 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.026533 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014776 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012111 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007565 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008422 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007313 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011975 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016104 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.022004 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013722 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018719 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008964 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.007203
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237950 6.474939
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237951 6.474976
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.136484694069807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7151 %
Double Excitation Contribution (+/-): 0.9559 % / 2.3290 %
||T1||/||T2|| : 5.4261
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 | | 0.816142 |
| 1 3 | 2 1 | 142 | | 0.436496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.038208 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.042216 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036249
*******************************************************************************
--------------------------
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= 0.377187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010329588 8.1915235029
2 0.3023664418 8.2278094203
3 0.3746051669 10.1935251231
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.073402750050747
@@ 4 2 -107.072069267079826
@@ 4 3 -106.999830542006166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9596 %
Double Excitation Contribution : 9.0404 %
||T1||/||T2|| : 3.1720
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 | | 0.525625 |
| 2 3 | 2 1 | 97 | | -0.360093 |
| 3 2 | 1 1 | 65 | | 0.525626 |
| 3 2 | 2 1 | 66 | | -0.360093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012688 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015059 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012795 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028478 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037723 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056088 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031949 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049875 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030799 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025298 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012682 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015832 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012950 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027584 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035602 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051038 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028886 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042769 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024842 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020306 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012597 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018425 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019324 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025755 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036920 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022481 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033720 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018972 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017502 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017951 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018234 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022469 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033761 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018251 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023143 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026519 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027584 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035602 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.051038 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028886 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042769 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024842 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020306 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012107 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.016022 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021715 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014279 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016121 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018425 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017502 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012631 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016183 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014487 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017508 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017951 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018234 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022469 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033761 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018251 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023143 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026519 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019131 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024720 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033437 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020889 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029128 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014595 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014314 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016183 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014487 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012688 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015059 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012795 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012597 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028478 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037723 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056088 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031949 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049875 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030799 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025298 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019131 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024720 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033437 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020889 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029128 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014595 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012107 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.016022 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021715 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014279 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016121 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014864 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012631 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.017508 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012682 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015832 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012950 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014314 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019324 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025755 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036920 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022481 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033720 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018972 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190745
Printed all double excitations greater than 0.012027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1442 %
Double Excitation Contribution : 8.8558 %
||T1||/||T2|| : 3.2081
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 | | -0.528207 |
| 2 3 | 2 1 | 97 | | 0.358854 |
| 3 2 | 1 1 | 65 | | 0.528206 |
| 3 2 | 2 1 | 66 | | -0.358853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012730 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015117 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012846 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027663 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037155 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.055841 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031764 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049868 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030881 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025316 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012694 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015841 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012979 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027663 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035708 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051253 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028993 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042989 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025020 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020417 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012674 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018345 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017474 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024419 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.035907 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021941 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033226 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018785 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017296 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018023 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018327 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022558 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.033913 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.018319 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011940 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023244 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026630 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027664 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035708 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.051253 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.028993 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042989 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.025020 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020417 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.012034 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015940 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021608 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014218 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016052 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018345 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017296 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012390 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014311 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013578 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017576 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018023 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018327 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022558 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033913 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018319 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.011940 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023244 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026630 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018921 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024419 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033201 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020663 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029008 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014636 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014257 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014311 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013578 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012730 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015117 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012846 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012674 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027664 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037155 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.055841 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031764 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049868 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.030881 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025316 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018921 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024420 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033201 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020663 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029008 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014636 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012034 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015940 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021608 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014218 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016052 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014311 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012390 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.017576 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012694 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015841 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012979 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014257 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017474 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024420 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035907 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021942 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033226 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018785 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.011903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9219 %
Double Excitation Contribution : 9.0781 %
||T1||/||T2|| : 3.1647
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 | | 0.400361 |
| 2 3 | 2 1 | 97 | | 0.503698 |
| 3 2 | 1 1 | 65 | | 0.400423 |
| 3 2 | 2 1 | 66 | | 0.503776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022346 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028253 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.044215 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023359 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038362 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.025696 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019131 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021741 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025548 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.040360 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020187 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032525 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021444 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015056 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.025662 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.025502 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036133 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.052439 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030774 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.047390 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.028859 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.024335 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012256 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015355 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012296 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014216 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016041 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.015152 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014245 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016424 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.016326 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027186 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.012065 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017449 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020046 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021738 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025544 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.040353 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020184 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032520 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021440 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015054 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016585 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016720 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016562 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021550 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.031743 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.018080 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022388 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.025659 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.024331 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012254 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015353 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012294 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.013014 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014247 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016427 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.016329 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027191 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012067 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017452 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020049 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014307 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012325 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.023191 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034547 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.047183 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.028120 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040523 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.022963 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.019621 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012291 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022342 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028248 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044209 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.023356 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038356 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025692 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.019128 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.023187 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034542 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.047175 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.028116 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040516 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.022959 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016588 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016723 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016565 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021554 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.031747 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.018083 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022392 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014127 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018187 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012409 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.017425 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.013012 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014305 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012323 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.019618 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012289 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.025498 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036128 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.052431 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030769 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.047382 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.028854 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014214 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016038 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.015150 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014125 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018184 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012408 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.017422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.012052
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= 0.374605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301040 8.191724
2 0.302373 8.227991
3 0.374612 10.193716
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.999823516146577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9682 %
Double Excitation Contribution : 9.0318 %
||T1||/||T2|| : 3.1736
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 | | 0.525651 |
| 2 3 | 2 1 | 97 | | -0.360115 |
| 3 2 | 1 1 | 65 | | 0.525651 |
| 3 2 | 2 1 | 66 | | -0.360115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012684 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015056 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012793 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028452 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037692 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056048 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031929 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049857 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030792 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025293 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012680 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015831 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012950 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027556 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035569 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.050997 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028864 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042750 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024836 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020302 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012596 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018422 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019311 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025739 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036899 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022469 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033710 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018970 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017498 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017936 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018218 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022453 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033742 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018243 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023135 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026513 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027556 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035569 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.050997 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028864 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042750 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024836 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020302 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012099 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.016014 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021705 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014275 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016117 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018422 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017498 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012627 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016177 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014484 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017491 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017936 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018218 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022453 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033742 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018243 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023135 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026513 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019117 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024702 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033417 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020875 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029118 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014594 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014312 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016177 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014484 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012684 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015056 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012793 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012596 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028452 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037692 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056048 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031929 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049857 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030792 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025293 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019117 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024702 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033417 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020875 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029118 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014594 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012099 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.016014 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021705 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014275 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016117 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014859 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012627 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.017491 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012680 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015831 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012950 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014312 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019311 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025739 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036899 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022469 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033710 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018970 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.012021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1532 %
Double Excitation Contribution : 8.8468 %
||T1||/||T2|| : 3.2099
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 | | -0.528262 |
| 2 3 | 2 1 | 97 | | 0.358840 |
| 3 2 | 1 1 | 65 | | 0.528262 |
| 3 2 | 2 1 | 66 | | -0.358839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012726 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015113 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012844 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027635 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037122 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.055802 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031743 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049852 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030876 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025311 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012692 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015839 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012978 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027635 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035674 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051212 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028971 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042971 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025015 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020411 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012672 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018340 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017456 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024398 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.035882 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021927 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033214 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018781 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017291 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018008 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018312 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022543 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.033896 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.018313 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011936 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023237 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026625 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027635 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035674 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.051212 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.028971 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042971 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.025015 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020411 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.012024 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015929 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021597 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014212 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016046 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018341 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017291 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012388 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014307 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013577 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017560 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018008 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018312 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022543 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033896 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018313 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.011936 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023237 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026625 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018904 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024398 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033175 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020648 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028995 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014631 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014253 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014307 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013577 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012726 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015113 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012844 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012672 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027635 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037122 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.055802 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031743 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049852 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.030876 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025311 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018904 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024398 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033175 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020648 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028995 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014631 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012024 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015929 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021597 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014212 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016046 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014307 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012388 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.017560 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012692 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015839 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012978 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014253 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017456 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024398 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035882 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021927 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033214 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018781 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190948
Printed all double excitations greater than 0.011897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9317 %
Double Excitation Contribution : 9.0683 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.400383 |
| 2 3 | 2 1 | 97 | | 0.503722 |
| 3 2 | 1 1 | 65 | | 0.400444 |
| 3 2 | 2 1 | 66 | | 0.503800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022320 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028222 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.044178 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023341 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038346 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.025690 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019126 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021715 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025517 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.040322 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020171 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032509 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021436 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015052 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.025657 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.025478 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036106 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.052403 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030756 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.047373 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.028854 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.024328 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012254 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015353 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012294 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014209 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016033 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.015148 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014231 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016410 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.016313 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027170 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.012059 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017442 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020040 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021712 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025513 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.040316 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020168 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032504 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021433 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015050 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016572 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016706 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016547 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021537 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.031725 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.018074 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022381 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.025653 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.024325 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012252 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015350 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012292 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.012999 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014233 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016412 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.016315 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027174 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012061 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017444 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020043 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014305 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012324 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.023166 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034518 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.047147 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.028100 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040506 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.022958 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.019617 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012289 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022317 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028218 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044172 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.023337 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038340 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025686 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.019123 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.023162 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034512 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.047140 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.028095 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040499 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.022955 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016574 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016709 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016550 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021541 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.031730 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.018077 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022385 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014122 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018177 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012405 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.017420 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012997 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014302 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012322 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.019614 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012287 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.025474 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036100 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.052395 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030752 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.047366 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.028849 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014207 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016031 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.015146 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014120 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018174 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012403 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.017418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.012045
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= 0.302373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301133 8.194252
2 0.302455 8.230220
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.071980692819537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2001 %
Double Excitation Contribution : 8.7999 %
||T1||/||T2|| : 3.2193
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 | | 0.526356 |
| 2 3 | 2 1 | 97 | | -0.360485 |
| 3 2 | 1 1 | 65 | | 0.526356 |
| 3 2 | 2 1 | 66 | | -0.360485 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012593 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015014 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012822 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027755 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036827 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.054987 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031355 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049371 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030676 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025189 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012666 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015838 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013004 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026752 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034579 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.049803 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028218 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042207 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024714 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020188 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012598 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018353 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018941 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025260 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036282 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022138 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033409 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018903 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017426 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017440 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017804 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022019 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033219 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018061 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022959 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026421 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026752 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034579 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049803 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028218 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042207 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024714 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020188 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015740 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021396 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014144 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016004 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018353 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017426 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012561 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016042 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014421 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.016994 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017440 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017804 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022019 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033219 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018061 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022959 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026421 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018700 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024171 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.032737 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020514 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028787 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014529 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014235 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016042 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014421 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012593 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015014 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012822 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012598 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027755 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036827 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.054987 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031355 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049371 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030676 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025189 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018700 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024171 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032737 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020514 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028787 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014529 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015740 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021396 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014144 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016004 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014721 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012561 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.016994 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012666 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015837 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013004 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014235 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018941 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025260 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036282 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022138 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033409 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018903 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.190997
Printed all double excitations greater than 0.011866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3911 %
Double Excitation Contribution : 8.6089 %
||T1||/||T2|| : 3.2582
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 | | -0.529018 |
| 2 3 | 2 1 | 97 | | 0.359131 |
| 3 2 | 1 1 | 65 | | 0.529018 |
| 3 2 | 2 1 | 66 | | -0.359131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012637 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015073 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012875 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026812 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036185 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.054718 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031149 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049363 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030763 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025207 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012678 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015846 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013034 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026812 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034664 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.050003 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028316 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042428 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024895 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020299 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012676 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018270 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016949 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023843 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.035238 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021575 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032903 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018711 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017214 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.017514 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.017899 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022111 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.033377 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.018132 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011853 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023063 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026537 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026812 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034664 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.050003 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.028316 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042428 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.024895 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020299 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015657 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021288 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014082 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015932 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018270 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017214 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012330 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014167 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013524 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017065 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017514 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017899 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022111 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033377 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018132 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.011853 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023063 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026537 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018469 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023843 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.032477 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020275 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028658 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014563 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014173 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014167 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013524 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012637 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015073 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012875 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012676 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026812 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036185 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054718 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031149 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049363 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.030763 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025207 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018469 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023843 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.032477 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020275 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028658 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014563 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015657 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021288 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014082 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015932 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014167 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012330 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.017065 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012678 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015846 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013034 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014173 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016949 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023843 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035238 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021575 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032903 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018711 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191197
Printed all double excitations greater than 0.011736
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301135 8.194306
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 -107.073300505087957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2036 %
Double Excitation Contribution : 8.7964 %
||T1||/||T2|| : 3.2200
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 | | 0.526367 |
| 2 3 | 2 1 | 97 | | -0.360494 |
| 3 2 | 1 1 | 65 | | 0.526367 |
| 3 2 | 2 1 | 66 | | -0.360494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012592 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015013 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012822 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027743 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036813 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.054968 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031344 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049360 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030672 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025186 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012665 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015837 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013003 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026740 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034564 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.049784 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028207 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042198 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024711 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020186 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012598 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018352 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018936 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025255 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036273 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022135 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033405 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018903 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017426 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017433 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017795 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022013 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033210 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018058 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022955 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026418 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026740 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034564 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049784 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028207 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042198 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024711 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020186 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015737 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021392 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014143 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016002 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018352 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017426 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012563 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016043 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014422 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.016988 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017433 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017795 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022013 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033210 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018058 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022955 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026418 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018695 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024165 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.032728 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020510 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028784 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014529 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014234 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016043 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014422 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012592 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015013 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012822 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012598 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027743 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036813 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.054968 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031344 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049360 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030672 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025186 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018695 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024165 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032728 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020510 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028784 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014529 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015737 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021392 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014143 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016002 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014722 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012563 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.016988 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012665 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015837 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013003 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014234 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018936 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025255 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036273 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022135 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033405 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018903 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.011864
*******************************************************************************
--------------------------
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= 0.376428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2988871449 8.1331329366
2 0.3021768440 8.2226502023
3 0.3740722441 10.1790235575
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.075548563942192
@@ 4 2 -107.072258864858782
@@ 4 3 -107.000363464754287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9910 %
Double Excitation Contribution (+/-): 0.7559 % / 2.2531 %
||T1||/||T2|| : 5.6775
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 | | 0.533057 |
| 2 3 | 2 1 | 97 | | -0.374526 |
| 3 2 | 1 1 | 65 | | 0.533057 |
| 3 2 | 2 1 | 66 | | -0.374527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007619 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013885 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018653 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028078 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015970 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025143 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015601 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012792 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008028 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012781 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008140 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017114 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020221 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025231 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010640 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014237 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018450 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021423 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010703 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012549 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008505 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010215 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008206 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009598 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009028 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012588 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018639 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011317 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017316 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009875 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009036 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008511 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009092 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008299 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009186 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010512 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011394 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015292 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017094 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008327 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009266 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010090 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011733 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011525 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013453 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012781 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017114 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025231 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014237 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021423 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012549 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010215 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007469 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008364 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009827 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011295 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007440 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007197 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008390 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008206 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009598 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009036 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008002 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007723 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008342 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008889 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008511 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009092 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008299 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009186 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010512 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011394 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015292 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017094 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008327 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009266 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010090 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011733 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011525 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013453 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007957 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011417 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011025 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016410 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010281 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012358 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014767 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007557 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007318 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008002 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007723 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007619 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013885 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018654 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028078 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015970 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025143 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015601 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012792 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008140 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007957 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011417 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016410 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010281 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014767 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007557 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007469 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008364 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009827 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011295 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007440 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007197 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008390 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008342 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008889 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008028 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007318 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009028 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012588 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018639 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011317 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017316 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009875 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020221 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011025 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010640 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018450 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012358 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010703 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.006939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8717 %
Double Excitation Contribution (+/-): 0.7918 % / 2.3365 %
||T1||/||T2|| : 5.5647
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 | | -0.544068 |
| 2 3 | 2 1 | 97 | | 0.369819 |
| 3 2 | 1 1 | 65 | | 0.544066 |
| 3 2 | 2 1 | 66 | | -0.369818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007785 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014720 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019501 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029031 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016525 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025837 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015980 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013114 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008216 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013138 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008639 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017587 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021181 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025890 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011155 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014600 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019286 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021907 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011079 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012793 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008855 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010417 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008100 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009470 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009871 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013141 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018938 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011481 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017336 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009802 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009004 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008724 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009311 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008497 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009418 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010760 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011648 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015651 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017483 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008496 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009449 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010302 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011979 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011758 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013724 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013138 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017587 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.025890 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014600 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021907 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012794 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010417 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007428 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008295 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009737 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011180 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007360 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007113 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008292 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008100 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009470 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009004 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008206 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007470 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008553 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009102 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008724 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009311 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008497 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009418 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010760 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011648 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015651 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017483 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008496 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009449 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010302 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011979 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011758 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013724 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007957 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011457 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011336 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016349 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010309 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012728 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014642 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007388 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007235 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008206 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007470 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007785 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014720 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019501 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.029031 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016525 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025837 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015980 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013114 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008639 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007957 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011457 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016349 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010309 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014642 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007388 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007428 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008295 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009737 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011180 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007360 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007113 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008292 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008553 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009102 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008216 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007235 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009871 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013141 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018938 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011481 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017336 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009802 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021181 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011336 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011155 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019286 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012728 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011079 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.007075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6261 %
Double Excitation Contribution (+/-): 0.9952 % / 2.3787 %
||T1||/||T2|| : 5.3516
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 | | 0.423655 |
| 2 3 | 2 1 | 97 | | 0.508866 |
| 3 2 | 1 1 | 65 | | 0.423591 |
| 3 2 | 2 1 | 66 | | 0.508785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011497 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015538 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023454 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012683 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020389 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013543 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010160 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010701 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025199 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014754 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020469 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.021475 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014139 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011270 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015823 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017382 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009773 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011287 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008039 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011052 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012965 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013521 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017205 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.026338 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015033 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023761 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014600 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012216 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007736 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008120 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.007562 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007515 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007924 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008672 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008148 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008650 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013105 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014370 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007951 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009238 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009088 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010609 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010702 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014757 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021479 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011272 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017384 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011288 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008041 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007774 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008396 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007636 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008496 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007499 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008330 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009844 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010909 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014166 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016038 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008136 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009138 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009664 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011312 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011054 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012967 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012218 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007737 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007514 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007923 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008671 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008147 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008648 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013103 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014367 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007950 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009237 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009087 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010607 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013124 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015508 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021083 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.023624 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013380 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017193 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020201 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009879 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.011630 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008063 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009806 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011499 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015541 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023458 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012685 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020392 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013545 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010162 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025203 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013126 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015510 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.023628 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013382 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020204 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.011632 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007773 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008394 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007635 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008494 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007498 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008329 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009843 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010907 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014164 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016035 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008135 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009136 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009663 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011310 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009249 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008804 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009808 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013523 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017208 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.026342 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015035 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023765 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014603 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020472 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021087 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014141 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008121 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.007563 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009250 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015825 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017196 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008806 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009775 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009881 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.007347
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= 0.374072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298892 8.133271
2 0.302185 8.222886
3 0.374082 10.179278
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.000354122214148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9940 %
Double Excitation Contribution (+/-): 0.7550 % / 2.2510 %
||T1||/||T2|| : 5.6804
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 | | 0.533064 |
| 2 3 | 2 1 | 97 | | -0.374542 |
| 3 2 | 1 1 | 65 | | 0.533062 |
| 3 2 | 2 1 | 66 | | -0.374542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007617 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013870 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018636 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028058 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015961 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025134 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015598 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012790 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008028 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012766 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008130 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017097 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020201 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025211 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010630 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014227 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018439 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021414 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010699 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012546 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008502 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010213 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008204 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009597 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009021 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012579 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018629 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011311 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017311 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009873 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009035 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008503 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009083 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008291 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009177 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010504 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011386 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015282 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017085 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008323 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009262 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010087 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011729 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011522 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013451 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012766 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017097 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025211 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014227 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021414 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012546 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010213 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007465 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008359 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009823 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011291 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007438 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007195 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008387 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008204 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009597 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009035 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007999 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007722 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008333 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008881 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008503 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009083 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008291 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009177 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010503 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011386 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015282 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017085 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008323 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009262 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010087 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011729 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011522 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013451 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007949 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011407 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011017 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016400 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010275 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012352 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014763 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007555 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007317 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007999 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007722 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007617 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013870 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018636 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028059 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015961 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025134 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015598 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012790 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008130 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007949 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011407 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016400 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010275 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014763 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007555 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007465 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008359 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009823 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011291 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007438 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007195 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008387 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008333 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008881 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008028 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007317 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009021 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012579 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018629 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011311 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017311 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009873 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020201 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011017 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010630 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018439 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012352 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010699 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.006935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8749 %
Double Excitation Contribution (+/-): 0.7908 % / 2.3343 %
||T1||/||T2|| : 5.5677
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 | | -0.544100 |
| 2 3 | 2 1 | 97 | | 0.369797 |
| 3 2 | 1 1 | 65 | | 0.544100 |
| 3 2 | 2 1 | 66 | | -0.369798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007784 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014708 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019484 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029010 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016515 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025829 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015977 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013111 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008214 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013123 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008629 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017570 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021161 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025871 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011144 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014590 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019276 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021899 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011076 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012791 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008851 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010415 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008098 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009468 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009863 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013132 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018926 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011474 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017329 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009799 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009002 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008716 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009303 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008489 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009410 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010753 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011641 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015642 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017474 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008493 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009445 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010299 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011975 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011755 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013721 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013123 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017570 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.025871 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014590 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021899 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012791 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010415 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007423 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008290 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009731 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011174 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007357 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007110 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008289 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008098 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009468 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009002 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008205 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007468 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008546 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009094 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008716 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009303 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008489 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009410 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010753 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011641 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015642 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017474 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008493 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009445 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010299 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011975 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011755 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013721 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007949 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011448 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011325 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016338 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010303 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012721 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014637 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007387 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007234 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008205 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007468 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007784 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014708 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019484 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.029010 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016515 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025829 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015977 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013111 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008629 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007949 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011448 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016338 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010303 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014637 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007387 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007423 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008290 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009731 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011174 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007357 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007110 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008289 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008546 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009094 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008214 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007234 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009863 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013132 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018926 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011474 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017329 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009799 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021161 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011325 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011144 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019276 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012721 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011076 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.007071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6300 %
Double Excitation Contribution (+/-): 0.9939 % / 2.3761 %
||T1||/||T2|| : 5.3547
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 | | 0.423690 |
| 2 3 | 2 1 | 97 | | 0.508858 |
| 3 2 | 1 1 | 65 | | 0.423626 |
| 3 2 | 2 1 | 66 | | 0.508777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011484 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015525 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023434 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012672 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020381 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013540 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010158 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010686 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025172 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014738 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020452 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.021455 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014129 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011260 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015818 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017373 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009771 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011284 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008037 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011049 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012962 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013511 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017190 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.026320 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015021 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023752 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014597 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012213 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007734 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008115 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.007560 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007508 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007916 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008664 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008143 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008644 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013096 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014361 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007948 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009235 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009086 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010606 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010688 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014741 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021459 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011262 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017376 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011286 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008038 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007768 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008389 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007629 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008488 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007492 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008323 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009838 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010902 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014159 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016029 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008133 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009134 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009661 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011308 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011051 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012964 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012215 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007735 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007507 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007915 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008663 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008141 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008642 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013094 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014359 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007946 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009233 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009084 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010604 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013112 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015492 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021066 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.023607 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013370 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017184 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020193 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009877 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.011627 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008060 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009804 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011486 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015527 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023438 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012674 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020384 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013542 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010160 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025175 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013114 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015495 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.023611 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013373 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020196 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.011629 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007767 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008388 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007628 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008487 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007491 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008322 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009837 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010900 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014157 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016027 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008132 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009133 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009659 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011306 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009245 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008802 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009805 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013513 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017193 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.026324 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015024 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023755 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014599 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020455 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021070 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014131 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008116 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.007562 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009247 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015820 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017187 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008803 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009772 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009878 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.007343
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= 0.302185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298944 8.134686
2 0.302267 8.225116
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.072168230154929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0839 %
Double Excitation Contribution (+/-): 0.7306 % / 2.1854 %
||T1||/||T2|| : 5.7700
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 | | 0.533275 |
| 2 3 | 2 1 | 97 | | -0.374675 |
| 3 2 | 1 1 | 65 | | 0.533275 |
| 3 2 | 2 1 | 66 | | -0.374675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007590 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013443 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018149 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.027491 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015648 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024864 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015525 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012724 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008023 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012272 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007840 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016538 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.019616 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.024575 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010337 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013876 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018141 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021120 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010625 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012474 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008437 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010145 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008165 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009557 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008749 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012278 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018283 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011121 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017141 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009832 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008989 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008224 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008832 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008082 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008969 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010261 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011163 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014996 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016814 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008221 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009165 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009989 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011633 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011465 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013395 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012272 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016538 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024575 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013876 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021120 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012474 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010145 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007310 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008217 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009654 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011130 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007368 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007133 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008327 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008165 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009557 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008989 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007897 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007677 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008051 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008629 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008224 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008832 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008082 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008969 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010261 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011163 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014996 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016814 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008221 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009165 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009989 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011633 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011465 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013395 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007640 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011074 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010720 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016022 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010068 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012170 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014580 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007518 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007271 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007897 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007677 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007590 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013443 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018149 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027491 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015648 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024864 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015525 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012724 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007840 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007640 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011074 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016022 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010068 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014580 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007518 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007310 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008217 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009654 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011130 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007368 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007133 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008327 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008051 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008629 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008023 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007271 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008749 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012278 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018283 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011121 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017141 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009832 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019616 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010720 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010337 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018141 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012170 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010625 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.006831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9668 %
Double Excitation Contribution (+/-): 0.7649 % / 2.2682 %
||T1||/||T2|| : 5.6541
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 | | -0.544421 |
| 2 3 | 2 1 | 97 | | 0.369853 |
| 3 2 | 1 1 | 65 | | 0.544421 |
| 3 2 | 2 1 | 66 | | -0.369853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007757 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014337 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019021 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028440 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016203 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025558 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015906 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013047 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008211 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012625 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008327 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017009 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020557 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025228 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010841 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014235 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018969 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021601 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011000 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012720 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008784 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010346 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008055 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009425 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009659 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012868 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018585 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011290 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017158 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009756 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008956 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008428 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009043 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008273 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009195 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010505 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011412 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015348 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017195 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008389 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009346 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010199 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011878 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011698 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013665 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012625 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017009 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.025228 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014235 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021601 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012720 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010346 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007265 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008144 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009558 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011008 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007285 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007045 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008225 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008055 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009425 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008956 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008119 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007427 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008256 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008834 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008428 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009043 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008273 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009195 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010505 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011412 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015348 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017195 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008389 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009346 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010199 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011878 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011698 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013665 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007647 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011126 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011019 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.015965 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010101 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012533 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014453 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007348 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007186 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008119 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007427 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007757 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014337 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019021 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.028440 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016203 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025558 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015906 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013047 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008327 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007647 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011126 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015965 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010101 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014453 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007348 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007265 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008144 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009558 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011008 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007285 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007045 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008225 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008256 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008834 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008211 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007186 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009659 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012868 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018585 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011290 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017158 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009756 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.020557 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011019 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010841 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018969 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012533 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011000 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.006966
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298941 8.134600
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.075494667052268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0873 %
Double Excitation Contribution (+/-): 0.7297 % / 2.1831 %
||T1||/||T2|| : 5.7734
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 | | 0.533294 |
| 2 3 | 2 1 | 97 | | -0.374672 |
| 3 2 | 1 1 | 65 | | 0.533294 |
| 3 2 | 2 1 | 66 | | -0.374672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007588 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013424 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018125 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.027460 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015633 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024853 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015521 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012722 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008023 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012255 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007828 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016519 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.019589 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.024550 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010325 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013865 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018128 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021109 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010620 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012469 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008435 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010143 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008164 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009556 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008742 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012268 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018270 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011113 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017137 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009832 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008990 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008215 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008822 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008070 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008956 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010251 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011153 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014984 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016800 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008216 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009160 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009984 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011627 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011461 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013390 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012255 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016519 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024550 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013865 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021109 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012469 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010143 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007305 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008213 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009649 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011124 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007366 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007131 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008324 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008164 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009556 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008990 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007898 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007680 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008041 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008619 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008215 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008822 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008070 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008956 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010251 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011153 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014984 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016800 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008216 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009160 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009984 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011627 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011461 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013390 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007635 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011065 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010708 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016013 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010062 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012163 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014577 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007517 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007271 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007898 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007680 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007588 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013424 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018125 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027460 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015633 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024853 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015521 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012722 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007828 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007635 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011065 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016013 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010062 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014577 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007517 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007305 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008213 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009649 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011124 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007366 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007131 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008324 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008041 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008619 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008023 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007271 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008742 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012268 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018270 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011113 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017137 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009832 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019589 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010708 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010325 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018128 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012163 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010620 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.006827
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9905779197
Total MP2 energy: -107.3637443016
Total CC2 energy: -107.3682254506
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2183288 | 5.94103 | 47917.626 | 91.74 |
| ^1A1 | 2 | 0.2699806 | 7.34655 | 59253.890 | 92.00 |
| ^1A1 | 3 | 0.2750221 | 7.48373 | 60360.371 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2173221 | 5.91364 | 47696.691 | 96.73 |
| ^3A1 | 2 | 0.2657024 | 7.23013 | 58314.939 | 97.26 |
| ^3A1 | 3 | 0.2688995 | 7.31713 | 59016.616 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2062003 | 5.61100 | 45255.740 | 91.59 |
| ^1B1 | 2 | 0.2830493 | 7.70216 | 62122.144 | 91.87 |
| ^1B1 | 3 | 0.2871184 | 7.81289 | 63015.203 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2058007 | 5.60012 | 45168.032 | 96.91 |
| ^3B1 | 2 | 0.2821747 | 7.67836 | 61930.180 | 96.87 |
| ^3B1 | 3 | 0.2850829 | 7.75750 | 62568.465 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2062003 | 5.61100 | 45255.740 | 91.59 |
| ^1B2 | 2 | 0.2830493 | 7.70216 | 62122.144 | 91.87 |
| ^1B2 | 3 | 0.2871184 | 7.81289 | 63015.203 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2058007 | 5.60012 | 45168.032 | 96.91 |
| ^3B2 | 2 | 0.2821747 | 7.67836 | 61930.180 | 96.87 |
| ^3B2 | 3 | 0.2850829 | 7.75750 | 62568.465 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2699808 | 7.34655 | 59253.942 | 91.69 |
| ^1A2 | 2 | 0.2712001 | 7.37973 | 59521.542 | 91.94 |
| ^1A2 | 3 | 0.3362892 | 9.15089 | 73806.938 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2688974 | 7.31707 | 59016.166 | 97.11 |
| ^3A2 | 2 | 0.2709690 | 7.37344 | 59470.816 | 96.97 |
| ^3A2 | 3 | 0.3359438 | 9.14150 | 73731.150 | 96.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1498966819
2 ^1A1 -107.0982448591
3 ^1A1 -107.0932033615
1 ^3A1 -107.1509033340
2 ^3A1 -107.1025230347
3 ^3A1 -107.0993259581
1 ^1B1 -107.1620251271
2 ^1B1 -107.0851761330
3 ^1B1 -107.0811070592
1 ^3B1 -107.1624247511
2 ^3B1 -107.0860507855
3 ^3B1 -107.0831425468
1 ^1B2 -107.1620251271
2 ^1B2 -107.0851761330
3 ^1B2 -107.0811070592
1 ^3B2 -107.1624247511
2 ^3B2 -107.0860507855
3 ^3B2 -107.0831425468
1 ^1A2 -107.0982446242
2 ^1A2 -107.0970253502
3 ^1A2 -107.0319362942
1 ^3A2 -107.0993280089
2 ^3A2 -107.0972564709
3 ^3A2 -107.0322816113
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.3682254506
Total CCSD energy: -107.3632975584
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2594733 | 7.06063 | 56947.815 | 95.29 |
| ^1A1 | 2 | 0.3031455 | 8.24901 | 66532.745 | 95.18 |
| ^1A1 | 3 | 0.3186159 | 8.66998 | 69928.108 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2566723 | 6.98441 | 56333.063 | 98.35 |
| ^3A1 | 2 | 0.2946578 | 8.01805 | 64669.903 | 98.56 |
| ^3A1 | 3 | 0.3000667 | 8.16523 | 65857.023 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2430971 | 6.61501 | 53353.656 | 95.09 |
| ^1B1 | 2 | 0.3206493 | 8.72531 | 70374.394 | 95.32 |
| ^1B1 | 3 | 0.3234236 | 8.80081 | 70983.285 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2406934 | 6.54960 | 52826.098 | 98.37 |
| ^3B1 | 2 | 0.3182699 | 8.66056 | 69852.171 | 98.42 |
| ^3B1 | 3 | 0.3197097 | 8.69974 | 70168.159 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2430971 | 6.61501 | 53353.656 | 95.09 |
| ^1B2 | 2 | 0.3206493 | 8.72531 | 70374.394 | 95.32 |
| ^1B2 | 3 | 0.3234236 | 8.80081 | 70983.285 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2406934 | 6.54960 | 52826.098 | 98.37 |
| ^3B2 | 2 | 0.3182699 | 8.66056 | 69852.171 | 98.42 |
| ^3B2 | 3 | 0.3197097 | 8.69974 | 70168.159 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3031466 | 8.24904 | 66532.994 | 95.04 |
| ^1A2 | 2 | 0.3043967 | 8.28306 | 66807.354 | 95.27 |
| ^1A2 | 3 | 0.3771874 | 10.26379 | 82783.058 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3000655 | 8.16520 | 65856.755 | 98.47 |
| ^3A2 | 2 | 0.3040019 | 8.27231 | 66720.710 | 98.40 |
| ^3A2 | 3 | 0.3764284 | 10.24314 | 82616.473 | 98.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1038242178
2 ^1A1 -107.0601520619
3 ^1A1 -107.0446816539
1 ^3A1 -107.1066252346
2 ^3A1 -107.0686397985
3 ^3A1 -107.0632308820
1 ^1B1 -107.1202004115
2 ^1B1 -107.0426482215
3 ^1B1 -107.0398739132
1 ^3B1 -107.1226041415
2 ^3B1 -107.0450276456
3 ^3B1 -107.0435878986
1 ^1B2 -107.1202004115
2 ^1B2 -107.0426482215
3 ^1B2 -107.0398739132
1 ^3B2 -107.1226041415
2 ^3B2 -107.0450276456
3 ^3B2 -107.0435878986
1 ^1A2 -107.0601509313
2 ^1A2 -107.0589008531
3 ^1A2 -106.9861101908
1 ^3A2 -107.0632321017
2 ^3A2 -107.0592956324
3 ^3A2 -106.9868692061
Total SCF energy: -106.9905779197
Total RSTAR energy: -107.3632975584
Total CC3 energy: -107.3744357089
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2541470 | 6.91569 | 55778.816 | 90.79 |
| ^1A1 | 2 | 0.3011333 | 8.19425 | 66091.128 | 91.51 |
| ^1A1 | 3 | 0.3130804 | 8.51935 | 68713.203 | 89.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2522214 | 6.86329 | 55356.193 | 96.41 |
| ^3A1 | 2 | 0.2944774 | 8.01314 | 64630.327 | 97.26 |
| ^3A1 | 3 | 0.2989306 | 8.13431 | 65607.675 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2394657 | 6.51619 | 52556.643 | 90.88 |
| ^1B1 | 2 | 0.3170945 | 8.62858 | 69594.199 | 91.19 |
| ^1B1 | 3 | 0.3212359 | 8.74127 | 70503.124 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2379510 | 6.47498 | 52224.211 | 96.72 |
| ^3B1 | 2 | 0.3154414 | 8.58360 | 69231.377 | 96.76 |
| ^3B1 | 3 | 0.3181871 | 8.65831 | 69833.990 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2394657 | 6.51619 | 52556.643 | 90.88 |
| ^1B2 | 2 | 0.3170945 | 8.62858 | 69594.199 | 91.19 |
| ^1B2 | 3 | 0.3212359 | 8.74127 | 70503.124 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2379510 | 6.47498 | 52224.211 | 96.72 |
| ^3B2 | 2 | 0.3154414 | 8.58360 | 69231.377 | 96.76 |
| ^3B2 | 3 | 0.3181871 | 8.65831 | 69833.990 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3011352 | 8.19431 | 66091.537 | 91.20 |
| ^1A2 | 2 | 0.3024550 | 8.23022 | 66381.203 | 91.39 |
| ^1A2 | 3 | 0.3746122 | 10.19372 | 82217.872 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2989410 | 8.13460 | 65609.974 | 97.09 |
| ^3A2 | 2 | 0.3022675 | 8.22512 | 66340.043 | 96.97 |
| ^3A2 | 3 | 0.3740816 | 10.17928 | 82101.418 | 96.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1202887217
2 ^1A1 -107.0733023701
3 ^1A1 -107.0613553185
1 ^3A1 -107.1222143349
2 ^3A1 -107.0799582698
3 ^3A1 -107.0755051454
1 ^1B1 -107.1349700201
2 ^1B1 -107.0573412051
3 ^1B1 -107.0531998363
1 ^3B1 -107.1364846941
2 ^3B1 -107.0589943416
3 ^3B1 -107.0562486359
1 ^1B2 -107.1349700201
2 ^1B2 -107.0573412051
3 ^1B2 -107.0531998363
1 ^3B2 -107.1364846941
2 ^3B2 -107.0589943416
3 ^3B2 -107.0562486359
1 ^1A2 -107.0733005051
2 ^1A2 -107.0719806928
3 ^1A2 -106.9998235161
1 ^3A2 -107.0754946671
2 ^3A2 -107.0721682302
3 ^3A2 -107.0003541222
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 52528.826 13185.091
Date and time (Linux) : Thu Jan 23 11:11:57 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 35 minutes 36 seconds
Total wall time used in DALTON: 3 hours 39 minutes 47 seconds
Date and time (Linux) : Thu Jan 23 11:11:57 2020
Host name : nazare066.cluster
Reference in New Issue Copy Permalink