loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

15368 lines
896 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:41:23 2020
Host name : nazare082.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.70121192 Isotope 1
3 : 0.00000000 0.00000000 -1.89878808 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8987880793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.699336 0.000000 1.000000 0.000000
IC 9.699336 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52104.50 MHz ( 1.738019 cm-1)
@ Nuclear repulsion energy : 10.384615384615 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.61454305 1.56201252 5.21031294
Time used in DERHAM is 0.12 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 4.49 seconds
Total CPU time used in HERMIT: 4.80 seconds
Total wall time used in HERMIT: 1.22 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383190 -2.527513 -1.585486 -0.706308 -0.180876
-0.105827
Huckel EWMO eigenvalues for symmetry : 2
-0.737886 -0.122114
Huckel EWMO eigenvalues for symmetry : 3
-0.737886 -0.122114
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:41:24 2020
Host name : nazare082.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -106.861455691 1.87D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973075
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.954053959 8.44D-01 -9.26D-02 4 1 1 0
Virial theorem: -V/T = 2.010900
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.976258284 1.06D-01 -2.22D-02 4 1 1 0
Virial theorem: -V/T = 1.996765
@ MULPOP Li 0.52; F -0.52;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.977291951 2.17D-02 -1.03D-03 4 1 1 0
Virial theorem: -V/T = 1.997685
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 5 -106.977388158 4.68D-03 -9.62D-05 4 1 1 0
Virial theorem: -V/T = 1.997715
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 6 -106.977393851 1.14D-03 -5.69D-06 4 1 1 0
Virial theorem: -V/T = 1.997726
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 7 -106.977394173 1.97D-04 -3.23D-07 4 1 1 0
Virial theorem: -V/T = 1.997729
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 8 -106.977394179 2.90D-05 -5.43D-09 4 1 1 0
Virial theorem: -V/T = 1.997729
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 9 -106.977394179 3.34D-06 -1.05D-10 4 1 1 0
Virial theorem: -V/T = 1.997729
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 10 -106.977394179 8.20D-07 -1.53D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.977394178818 8.20D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11937095 -2.40545061 -1.39929133 -0.52154398 -0.00285195
0.05001560 0.05728556 0.13637709 0.16960840 0.18604880
0.22376168 0.35039752 0.42857602 0.46171868 0.46381592
0.50842832 0.63131565 0.73180391 0.80109001 0.89851070
1.00120074 1.15508175 1.22059132 1.25000427
2 B1 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313
0.46245286 0.49215042 0.59034957 0.66574407 0.93236372
1.06549068 1.25121110 1.35854433 1.36506315 1.47595287
1.54510490 1.94426602 2.49775953 3.01799126 4.35861518
4.76276511
3 B2 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313
0.46245286 0.49215042 0.59034957 0.66574407 0.93236372
1.06549068 1.25121110 1.35854433 1.36506315 1.47595287
1.54510490 1.94426602 2.49775953 3.01799126 4.35861518
4.76276511
4 A2 0.16960840 0.46171868 0.50842832 1.00120074 1.22059132
1.25000427 1.33802226 1.98921397 2.25209125 4.84059159
5.82673871 12.11052996 12.11414067 15.21499789 15.53894481
31.80988628
E(LUMO) : -0.00285195 au (symmetry 1)
- E(HOMO) : -0.49819954 au (symmetry 3)
------------------------------------------
gap : 0.49534759 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.467 0.941
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.977394178818
@ Nuclear repulsion: 10.384615384615
@ Electronic energy: -117.362009563433
@ Final gradient norm: 0.000000819650
Date and time (Linux) : Wed Jan 22 21:41:25 2020
Host name : nazare082.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 1.0008 -0.0751 -0.0278 -0.0047 0.0287 0.0536
2 Li :s 0.0001 0.0202 0.0725 0.1702 -0.1086 0.0773 -0.0417
3 Li :s 0.0002 0.0376 0.0862 0.1966 -9.5411 11.6434 35.8625
4 Li :s 0.0003 -0.0175 0.0075 -0.0882 16.9906 -20.7648 -63.8842
5 Li :s -0.0000 0.0008 -0.0001 0.0040 -2.5243 2.4727 6.3553
6 Li :pz -0.0000 -0.0222 0.0443 0.1036 0.0224 -0.0005 0.0341
7 Li :pz 0.0002 0.0117 -0.0065 0.0639 0.1103 -0.1186 0.0028
8 Li :pz -0.0000 0.0023 0.0024 -0.0225 0.0176 -0.9450 0.8728
9 Li :pz 0.0000 -0.0006 -0.0004 0.0004 0.4468 1.3580 -0.6164
10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745
11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745
12 Li :dzz -0.0001 -0.0057 0.0110 0.0207 -0.0058 -0.1795 -0.0336
13 Li :dxx -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648
14 Li :dyy -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648
15 Li :dzz 0.0001 -0.0078 -0.0144 -0.0059 -0.0048 0.5489 0.2918
16 Li :dxx -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016
17 Li :dyy -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016
18 Li :dzz -0.0001 0.0024 0.0004 -0.0103 -1.9068 2.1233 6.9696
19 Li :fxxz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033
20 Li :fyyz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033
21 Li :fzzz -0.0000 -0.0027 0.0086 0.0096 -0.0039 -0.0272 0.0189
22 Li :fxxz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266
23 Li :fyyz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266
24 Li :fzzz 0.0000 -0.0011 0.0024 -0.0059 0.0081 0.0742 -0.0390
25 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130
26 Li :g500 0.0000 0.0007 0.0008 0.0012 0.0141 0.0205 -0.0260
27 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230
28 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130
29 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230
30 Li :g500 -0.0000 0.0000 0.0023 0.0013 -0.0042 -0.0439 -0.0054
31 F :s 1.0018 -0.0010 -0.0083 0.0010 -0.0008 -0.0029 0.0024
32 F :s 0.0072 0.0504 0.9381 -0.0572 0.0201 -0.0517 0.0298
33 F :s 0.0002 -0.0013 0.0057 -0.0126 0.0111 0.0375 -0.0316
34 F :s -0.0025 -0.0001 -0.0094 0.0048 0.0224 0.0442 -0.0413
35 F :s -0.0039 0.0145 -0.0491 -0.0852 -0.0908 -0.0268 0.1609
36 F :pz -0.0015 -0.0296 -0.0392 -0.9439 -0.0082 -0.0189 -0.0129
37 F :pz 0.0008 0.0031 0.0031 -0.0032 0.0097 0.0636 -0.0354
38 F :pz 0.0006 -0.0115 -0.0068 0.0615 -0.0435 -0.2746 0.1531
39 F :pz 0.0005 -0.0003 0.0139 -0.0247 0.0244 -0.0135 -0.0269
46 F :dxx 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312
47 F :dyy 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312
48 F :dzz 0.0003 0.0027 0.0114 0.0011 0.0112 0.0423 -0.0303
52 F :fxxz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148
53 F :fyyz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148
54 F :fzzz -0.0000 0.0006 -0.0006 -0.0079 0.0043 0.0267 -0.0154
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0577 0.0000 -0.0577 -0.0117 -0.0805 -0.0717 0.0000
2 Li :s -0.0931 0.0000 -0.2734 -0.1022 -0.0299 0.0824 0.0000
3 Li :s -27.3554 -0.0000 -60.9431 1.4512 -48.5508 -41.9787 0.0000
4 Li :s 49.6975 0.0000 103.6556 0.9594 87.7652 78.2424 -0.0000
5 Li :s -3.6887 -0.0000 -6.6668 0.1429 -4.4166 -3.6417 0.0000
6 Li :pz -0.0022 0.0000 0.0488 -0.0146 -0.0895 -0.0117 0.0000
7 Li :pz 1.5723 0.0000 -0.4008 3.2944 2.7471 4.0578 -0.0000
8 Li :pz 1.7390 -0.0000 -0.9937 -2.2061 1.7160 -0.8552 0.0000
9 Li :pz -0.9009 0.0000 0.4002 0.8016 -0.5230 0.2514 0.0000
10 Li :dxx 0.1532 0.4081 0.0049 0.2706 0.0929 -0.3820 -0.8484
11 Li :dyy 0.1532 -0.4081 0.0049 0.2706 0.0929 -0.3820 0.8484
12 Li :dzz 0.0702 -0.0000 0.0225 -0.2697 0.0426 0.7639 0.0000
13 Li :dxx -0.9242 -1.8324 -0.0019 -1.4666 -0.9660 1.4251 3.9160
14 Li :dyy -0.9242 1.8324 -0.0019 -1.4666 -0.9660 1.4251 -3.9160
15 Li :dzz 0.5871 0.0000 -0.7717 1.9534 1.8101 -2.0739 -0.0000
16 Li :dxx -5.3728 0.9089 -12.1986 0.2094 -10.6339 -10.2123 -0.8279
17 Li :dyy -5.3728 -0.9089 -12.1986 0.2094 -10.6339 -10.2123 0.8279
18 Li :dzz -6.2924 -0.0000 -11.7380 -1.1659 -11.4053 -9.3899 0.0000
19 Li :fxxz -0.0739 0.0141 0.0343 -0.0495 -0.1437 -0.0375 0.0821
20 Li :fyyz -0.0739 -0.0141 0.0343 -0.0495 -0.1437 -0.0375 -0.0821
21 Li :fzzz 0.0534 0.0000 -0.0512 -0.0219 0.1183 0.0433 0.0000
22 Li :fxxz -0.2409 -0.0422 0.1575 -0.1951 -0.4932 -0.4735 -0.2975
23 Li :fyyz -0.2409 0.0422 0.1575 -0.1951 -0.4932 -0.4735 0.2975
24 Li :fzzz -0.1988 -0.0000 0.1373 0.0774 -0.4268 0.1505 -0.0000
25 Li :g500 0.0469 0.1394 -0.0180 0.0891 0.0318 -0.1473 -0.2961
26 Li :g500 0.0938 -0.0000 -0.0361 0.1781 0.0637 -0.2946 0.0000
27 Li :g500 0.0004 0.1395 0.0132 -0.0184 -0.0943 0.0583 -0.2898
28 Li :g500 0.0469 -0.1394 -0.0180 0.0891 0.0318 -0.1473 0.2961
29 Li :g500 0.0004 -0.1395 0.0132 -0.0184 -0.0943 0.0583 0.2898
30 Li :g500 -0.0220 -0.0000 0.0126 -0.0911 -0.0767 0.2591 0.0000
31 F :s -0.0015 -0.0000 -0.0022 -0.0180 -0.0014 -0.0252 0.0000
32 F :s -0.0730 -0.0000 0.0056 0.0500 0.1176 -0.1570 0.0000
33 F :s 0.0122 -0.0000 0.0309 0.2541 0.0302 0.3150 0.0000
34 F :s 0.1580 0.0000 -0.0172 0.6175 0.3268 0.7191 -0.0000
35 F :s -1.8779 -0.0000 0.6992 -4.3986 -3.6325 -6.6087 0.0000
36 F :pz 0.0428 0.0000 -0.0618 0.0990 -0.0514 0.0410 -0.0000
37 F :pz -0.1099 -0.0000 0.0867 0.1239 -0.2109 0.0046 0.0000
38 F :pz 0.4479 0.0000 -0.3646 -0.5664 0.8723 -0.0241 -0.0000
39 F :pz 0.4951 0.0000 -0.2076 1.0956 0.9702 1.2444 -0.0000
43 F :dxx 0.0023 0.0002 0.0017 0.0196 0.0040 0.0229 -0.0001
44 F :dyy 0.0023 -0.0002 0.0017 0.0196 0.0040 0.0229 0.0001
45 F :dzz -0.0018 -0.0000 0.0035 0.0170 -0.0017 0.0242 -0.0000
46 F :dxx 0.0487 0.0013 0.0155 0.2940 0.0929 0.3446 0.0019
47 F :dyy 0.0487 -0.0013 0.0155 0.2940 0.0929 0.3446 -0.0019
48 F :dzz -0.0029 -0.0000 0.0353 0.2652 0.0047 0.3520 0.0000
52 F :fxxz -0.0414 0.0003 0.0347 0.0582 -0.0796 -0.0001 0.0025
53 F :fyyz -0.0414 -0.0003 0.0347 0.0582 -0.0796 -0.0001 -0.0025
54 F :fzzz -0.0396 -0.0000 0.0341 0.0597 -0.0783 0.0023 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 -0.0000
2 Li :px -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 0.0000
3 Li :px -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 -0.0000
4 Li :px 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 -0.0000
5 Li :dxz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 -0.0000
6 Li :dxz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 0.0000
7 Li :dxz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 -0.0000
8 Li :fxxx 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825
9 Li :fxyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475
10 Li :fxzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 -0.0000
11 Li :fxxx 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634
12 Li :fxyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901
13 Li :fxzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 -0.0000
14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068
15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205
16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 -0.0000
17 F :px -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000
18 F :px 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000
19 F :px 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000
20 F :px -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 -0.0000
23 F :dxz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000
27 F :fxxx -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005
28 F :fxyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016
29 F :fxzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0125 -0.3368 0.0121 0.0828
2 Li :px -0.9814 -0.0804 -1.9907 -1.0247
3 Li :px 0.6304 -2.2667 0.1242 0.0849
4 Li :px -0.1627 0.6138 -0.0236 -0.0129
5 Li :dxz 1.8579 0.3516 -1.3546 2.5524
6 Li :dxz -8.6045 -1.5125 3.1806 -10.7221
7 Li :dxz 1.2470 0.1639 -0.8629 1.0272
8 Li :fxxx -0.0353 -0.1746 0.0613 0.0930
9 Li :fxyy -0.0353 -0.1746 0.0613 0.0930
10 Li :fxzz 0.2762 -0.1830 -0.1933 -0.4538
11 Li :fxxx 0.1117 0.5078 0.1546 0.0195
12 Li :fxyy 0.1117 0.5078 0.1546 0.0195
13 Li :fxzz -0.9824 0.3498 -0.6596 -0.1891
14 Li :g500 0.6146 0.1214 -0.4352 0.9209
15 Li :g500 0.6146 0.1214 -0.4352 0.9209
16 Li :g500 0.6129 0.1070 -0.5288 0.8853
17 F :px 0.3083 0.0776 -0.2217 -0.3404
18 F :px 0.3294 0.0156 0.6664 0.5526
19 F :px -1.3961 -0.0699 -3.0019 -2.4943
20 F :px 1.6456 0.3572 4.1428 2.7140
22 F :dxz 0.0064 0.0024 -0.0036 -0.0173
23 F :dxz 0.0493 -0.0183 -0.1405 -0.1742
24 F :fxxx 0.0041 0.0004 0.0122 0.0105
25 F :fxyy 0.0041 0.0004 0.0122 0.0105
26 F :fxzz 0.0048 0.0003 0.0122 0.0075
27 F :fxxx 0.1387 0.0081 0.3038 0.2469
28 F :fxyy 0.1387 0.0081 0.3038 0.2469
29 F :fxzz 0.1369 0.0060 0.3033 0.2655
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 0.0000
2 Li :py -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 -0.0000
3 Li :py -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 0.0000
4 Li :py 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 0.0000
5 Li :dyz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 0.0000
6 Li :dyz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 -0.0000
7 Li :dyz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 0.0000
8 Li :fxxy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475
9 Li :fyyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825
10 Li :fyzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 0.0000
11 Li :fxxy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901
12 Li :fyyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634
13 Li :fyzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 0.0000
14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205
15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068
16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 0.0000
17 F :py -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000
18 F :py 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000
19 F :py 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000
20 F :py -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 0.0000
23 F :dyz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000
27 F :fxxy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016
28 F :fyyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005
29 F :fyzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 0.0000
Orbital 8 9 10 11
1 Li :py -0.0125 -0.3368 0.0121 0.0828
2 Li :py -0.9814 -0.0804 -1.9907 -1.0247
3 Li :py 0.6304 -2.2667 0.1242 0.0849
4 Li :py -0.1627 0.6138 -0.0236 -0.0129
5 Li :dyz 1.8579 0.3516 -1.3546 2.5524
6 Li :dyz -8.6045 -1.5125 3.1806 -10.7221
7 Li :dyz 1.2470 0.1639 -0.8629 1.0272
8 Li :fxxy -0.0353 -0.1746 0.0613 0.0930
9 Li :fyyy -0.0353 -0.1746 0.0613 0.0930
10 Li :fyzz 0.2762 -0.1830 -0.1933 -0.4538
11 Li :fxxy 0.1117 0.5078 0.1546 0.0195
12 Li :fyyy 0.1117 0.5078 0.1546 0.0195
13 Li :fyzz -0.9824 0.3498 -0.6596 -0.1891
14 Li :g500 0.6146 0.1214 -0.4352 0.9209
15 Li :g500 0.6146 0.1214 -0.4352 0.9209
16 Li :g500 0.6129 0.1070 -0.5288 0.8853
17 F :py 0.3083 0.0776 -0.2217 -0.3404
18 F :py 0.3294 0.0156 0.6664 0.5526
19 F :py -1.3961 -0.0699 -3.0019 -2.4943
20 F :py 1.6456 0.3572 4.1428 2.7140
22 F :dyz 0.0064 0.0024 -0.0036 -0.0173
23 F :dyz 0.0493 -0.0183 -0.1405 -0.1742
24 F :fxxy 0.0041 0.0004 0.0122 0.0105
25 F :fyyy 0.0041 0.0004 0.0122 0.0105
26 F :fyzz 0.0048 0.0003 0.0122 0.0075
27 F :fxxy 0.1387 0.0081 0.3038 0.2469
28 F :fyyy 0.1387 0.0081 0.3038 0.2469
29 F :fyzz 0.1369 0.0060 0.3033 0.2655
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8162 -1.6967 -0.8131 -3.0865 0.1019 0.0000 0.1929
2 Li :dxy -3.6647 7.8319 3.8138 11.5204 -0.4525 -0.0000 -0.6867
3 Li :dxy 1.8178 -1.6557 -0.7420 -1.4402 0.0546 -0.0000 0.0736
4 Li :fxyz 0.0282 0.1641 -0.3733 0.1228 0.0111 0.0000 1.5677
5 Li :fxyz -0.0843 -0.5949 1.1376 -0.0627 -0.0630 -0.0000 -1.0303
6 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 -0.2887 0.0647
7 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 0.2887 0.0647
8 Li :g500 0.2791 -0.5797 -0.3149 -1.1002 -0.6375 0.0000 0.0660
9 F :dxy 0.0004 0.0005 0.0011 -0.0019 -0.0105 -0.0000 0.0070
11 F :dxy 0.0025 0.0037 0.0289 -0.0054 0.0964 0.0000 0.0618
13 F :fxyz 0.0005 0.0049 -0.0127 0.0032 -0.0381 -0.0000 0.0225
Orbital 8 9 10
1 Li :dxy 0.8224 -0.2601 0.1871
2 Li :dxy -9.8902 0.2071 0.0580
3 Li :dxy 0.9536 -0.0041 0.0022
4 Li :fxyz 0.0409 -0.7320 0.3411
5 Li :fxyz -0.0040 0.1311 -0.2077
6 Li :g500 1.0903 0.0275 -0.0266
7 Li :g500 1.0903 0.0275 -0.0266
8 Li :g500 1.1190 -0.4533 0.0517
9 F :dxy 0.0001 -0.0015 -0.0373
10 F :dxy -0.0080 0.1465 -0.0291
11 F :dxy -0.0756 1.4294 -0.0306
12 F :fxyz 0.0003 0.0005 -0.0919
13 F :fxyz 0.0053 0.0081 1.0522
14 F :g500 0.0015 -0.0305 -0.0250
15 F :g500 0.0015 -0.0305 -0.0250
16 F :g500 0.0017 -0.0296 -0.0268
Total CPU time used in SIRIUS : 2.57 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 21:41:25 2020
Host name : nazare082.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1194
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4055
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -107.2808995770675580
Iter. 1: Coupled cluster CC2 energy : -107.2807689073949433
Iter. 2: Coupled cluster CC2 energy : -107.2836645237665607
Iter. 3: Coupled cluster CC2 energy : -107.2846106685906307
Iter. 4: Coupled cluster CC2 energy : -107.2844816653563242
Iter. 5: Coupled cluster CC2 energy : -107.2844696871817973
Iter. 6: Coupled cluster CC2 energy : -107.2844912424963013
Iter. 7: Coupled cluster CC2 energy : -107.2844938498336944
Iter. 8: Coupled cluster CC2 energy : -107.2844924313412633
Iter. 9: Coupled cluster CC2 energy : -107.2844923974539455
Iter. 10: Coupled cluster CC2 energy : -107.2844923055705948
Iter. 11: Coupled cluster CC2 energy : -107.2844922801531169
Iter. 12: Coupled cluster CC2 energy : -107.2844922960012042
Iter. 13: Coupled cluster CC2 energy : -107.2844922986860325
CC2 energy converged to within 0.10D-07 is -107.284492298686
Final 2-norm of the CC vector function: 4.63881495D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9773941788
Total MP2 energy: -107.2808995771
Total CC2 energy: -107.2844922987
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2397082758 6.5227939922
2 0.3043912041 8.2829060054
3 0.3107193079 8.4551024694
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.044784022844112
@@ 1 2 -106.980101094566933
@@ 1 3 -106.973772990759755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3111 %
Double Excitation Contribution : 7.6889 %
||T1||/||T2|| : 3.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.806515 |
| 1 1 | 2 2 | 58 | | -0.201778 |
| 1 1 | 3 2 | 59 | | 0.416666 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.061605 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.062982 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.061605 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.062982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6791 %
Double Excitation Contribution : 7.3209 %
||T1||/||T2|| : 3.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.573165 |
| 2 2 | 2 1 | 114 | | 0.325301 |
| 3 3 | 1 1 | 144 | | -0.573165 |
| 3 3 | 2 1 | 145 | | -0.325301 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055073 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.055663 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055073 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.055663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7029 %
Double Excitation Contribution : 8.2971 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.600814 |
| 2 2 | 2 1 | 114 | | 0.284351 |
| 3 3 | 1 1 | 144 | | 0.600814 |
| 3 3 | 2 1 | 145 | | 0.284351 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012293 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.012412 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014608 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014674 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.016837 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014701 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.026946 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.016177 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.030336 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011979 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.021004 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012371 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.013126 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.024289 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.028735 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012301 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.013660 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.015520 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012293 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012412 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014608 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.014674 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.016837 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.014701 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.026946 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.016177 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.030336 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.011979 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.021004 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012371 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.013126 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.024289 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.028735 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012301 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.013660 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | 0.015520 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.029755 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.056020 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057341 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.042904 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.051419 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.023885 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028940 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014340 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017433 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.014717 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.020009 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.026341 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.023972 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021306 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.012579 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.051276 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.048002 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.049263 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.036791 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.044839 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020721 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.025179 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012496 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.015933 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.013007 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.048002 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.033628 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.022084 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.020008 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018361 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.049263 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.022084 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.036791 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.020008 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.044839 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.018361 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020721 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.025179 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012496 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.015933 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.013007 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.029755 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.056020 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.057341 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.042904 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.051419 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.023885 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028940 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014340 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017433 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.014717 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.020009 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.026341 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.023972 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021306 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.012579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.011522
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2389221590 6.5014026653
2 0.2990402126 8.1372981179
3 0.3028350774 8.2405616440
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.045570139668385
@@ 1 2 -106.985452086135581
@@ 1 3 -106.981657221265152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9004 %
Double Excitation Contribution (+/-): 1.1304 % / 1.9691 %
||T1||/||T2|| : 5.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.821002 |
| 1 1 | 2 2 | 58 | | -0.211262 |
| 1 1 | 3 2 | 59 | | 0.426887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.007591 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009260 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.009195 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008965 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008846 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011339 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010042 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.013306 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.008307 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007404 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011449 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021067 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012998 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.023308 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017574 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.011351 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007770 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020477 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023315 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013094 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.012761 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.009832 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.011019 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.008626 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.010678 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011514 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007359 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015029 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017238 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.022820 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.026186 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028503 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031309 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023410 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026211 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.029123 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032029 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007489 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.007757 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.011921 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012602 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.017039 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.018046 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008622 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008929 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011541 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.013108 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.008104 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007754 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | -0.007734 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.008737 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007630 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007093 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007999 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008278 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011003 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.013245 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013316 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014782 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.012185 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014086 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014267 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015742 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008727 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009200 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015029 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017238 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.022820 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.026186 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028503 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031309 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023410 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026211 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.029123 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032029 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007489 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.007757 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.011921 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012602 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.017039 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.018046 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008622 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008929 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011541 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.013108 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.008104 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007754 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | -0.007734 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.008737 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007630 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007093 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007999 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008278 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011003 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.013245 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013316 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014782 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.012185 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014086 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014267 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015742 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008727 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.007042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5413 %
Double Excitation Contribution (+/-): 0.9768 % / 1.4818 %
||T1||/||T2|| : 6.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.561169 |
| 2 2 | 2 1 | 114 | | 0.350594 |
| 3 3 | 1 1 | 144 | | 0.561169 |
| 3 3 | 2 1 | 145 | | 0.350594 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006728 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006754 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.007221 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007768 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006840 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006791 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.011849 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012517 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007100 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007444 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.013195 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013944 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007034 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007406 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.008971 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.009656 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010634 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011205 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006508 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006804 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.012554 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013206 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007070 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007440 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.006348 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | 0.006713 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | -0.007152 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006728 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006754 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007221 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007768 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006840 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006791 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011849 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012517 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007100 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007444 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013195 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013944 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007034 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007406 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.008971 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.009656 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010634 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011205 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006508 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006804 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.012554 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013206 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007070 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007440 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.006348 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.006713 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007152 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012227 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022352 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017170 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024108 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011158 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013840 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006905 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008463 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006953 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009848 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008731 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013806 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008453 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021409 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021401 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.010603 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021660 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019413 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016247 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014820 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.019317 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021008 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008738 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009651 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010712 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.012035 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006937 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007692 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021401 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.010603 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017983 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.013185 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.008529 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.011625 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007510 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010751 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011928 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007316 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021660 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019413 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.013185 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.008529 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007873 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016247 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014820 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.011625 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007510 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019317 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021008 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010751 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011928 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008738 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009651 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010712 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.012035 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007316 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006937 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007692 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012227 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.022352 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017170 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024108 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011158 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013840 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006905 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008463 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006953 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.009848 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008731 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013806 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.006272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution (+/-): 0.7695 % / 1.8416 %
||T1||/||T2|| : 6.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.578341 |
| 2 2 | 2 1 | 114 | | -0.339632 |
| 3 3 | 1 1 | 144 | | 0.578341 |
| 3 3 | 2 1 | 145 | | 0.339632 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.006474 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006992 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.007016 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.007472 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.008036 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006858 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007278 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012120 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013268 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.007266 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.007745 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013563 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014546 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006727 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007328 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009309 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010038 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010976 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011628 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006686 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.012980 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013684 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006866 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007253 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | -0.006560 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006954 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007384 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.006474 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006992 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.007016 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007472 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.008036 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006858 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007278 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012120 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013268 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007266 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007745 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013563 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.014546 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006727 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007328 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.009309 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010038 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010976 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011628 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006686 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.012980 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013684 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006866 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007253 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.006560 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.006954 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007384 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013129 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023590 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.018023 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025069 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.011566 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014323 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007136 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008736 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007179 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009972 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008768 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013624 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008263 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.024215 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010616 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023883 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019142 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024191 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.014482 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.018179 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020495 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021551 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.009240 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.009817 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.011605 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011994 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.007627 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007547 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010616 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023883 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019436 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008080 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.013892 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007140 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.012429 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011122 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011288 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006724 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.019142 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.024191 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008080 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.013892 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.007973 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014482 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.018179 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007140 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.012429 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020495 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021551 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011122 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011288 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009240 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009817 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.011605 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011994 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006724 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.007627 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007547 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.013129 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.023590 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018023 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025069 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011566 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014323 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007136 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008736 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007179 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.009972 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008768 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013624 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006464
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387666603 6.4971713304
2 0.3065461291 8.3415444967
3 0.3178975091 8.6504312604
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.045725638371252
@@ 2 2 -106.977946169596919
@@ 2 3 -106.966594789555018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3430 %
Double Excitation Contribution : 7.6570 %
||T1||/||T2|| : 3.4727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.806130 |
| 1 2 | 2 1 | 64 | | -0.207829 |
| 1 2 | 3 1 | 65 | | 0.412704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.060815 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.069788 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059608 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.068190 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.060164 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.059726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192191
Printed all double excitations greater than 0.055343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3352 %
Double Excitation Contribution : 7.6648 %
||T1||/||T2|| : 3.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.812241 |
| 2 1 | 2 2 | 33 | | 0.455962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.065804 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.065124 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.064494 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.192182
Printed all double excitations greater than 0.055371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4637 %
Double Excitation Contribution : 7.5363 %
||T1||/||T2|| : 3.5027
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 | 64 | | 0.830477 |
| 1 2 | 4 1 | 66 | | 0.315214 |
| 1 2 | 7 1 | 69 | | -0.230074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | -0.055502 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.077066 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072445 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.065314 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.063061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054905
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381221804 6.4796341403
2 0.3055244598 8.3137434601
3 0.3159929695 8.5986060997
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.046370118265457
@@ 2 2 -106.978967838924859
@@ 2 3 -106.968499329221515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2461 %
Double Excitation Contribution (+/-): 0.8678 % / 1.8861 %
||T1||/||T2|| : 5.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.820379 |
| 1 2 | 2 1 | 64 | | -0.223336 |
| 1 2 | 3 1 | 65 | | 0.421358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.034599 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0061 %
Double Excitation Contribution (+/-): 1.0544 % / 1.9395 %
||T1||/||T2|| : 5.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.823622 |
| 2 1 | 2 2 | 33 | | 0.474600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.007195 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.009158 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.007090 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008860 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007738 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011592 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009220 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009885 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.009198 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.013358 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016580 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.015637 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025432 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028210 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.032815 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021305 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024752 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.030425 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032884 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.013139 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013576 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.017329 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018008 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.008696 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008810 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.011728 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.013004 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008513 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007973 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.007752 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008604 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016088 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017567 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023572 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025656 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.030050 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.032627 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022750 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024643 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029822 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032667 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.013050 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013606 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.016921 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.017977 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.008476 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008811 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.011365 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.012963 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008378 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007981 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007561 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008607 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010673 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007053 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012284 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009372 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011249 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012632 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007404 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007096 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007333 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013545 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011950 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016197 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010376 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014644 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.016380 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017273 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009903 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009901 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008325 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.007499 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012534 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.022398 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.012656 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.024544 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.018000 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.010401 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008840 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.020071 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023906 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012115 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007284 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.006981 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007245 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.008018 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008930 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012567 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013895 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.014821 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016231 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013150 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014288 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.015596 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017087 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009266 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009818 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007216 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.012463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.006921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2224 %
Double Excitation Contribution (+/-): 0.8789 % / 1.8987 %
||T1||/||T2|| : 5.9163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.209691 |
| 1 2 | 2 1 | 64 | | 0.832941 |
| 1 2 | 4 1 | 66 | | 0.337043 |
| 1 2 | 7 1 | 69 | | -0.256143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.036040 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033332
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387666603 6.4971713304
2 0.3065461291 8.3415444967
3 0.3178975091 8.6504312604
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.045725638371223
@@ 3 2 -106.977946169596919
@@ 3 3 -106.966594789554989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3430 %
Double Excitation Contribution : 7.6570 %
||T1||/||T2|| : 3.4727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.806130 |
| 1 3 | 2 1 | 80 | | -0.207829 |
| 1 3 | 3 1 | 81 | | 0.412704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.060164 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.059726 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.060815 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.069788 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059608 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.068190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192191
Printed all double excitations greater than 0.055343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3352 %
Double Excitation Contribution : 7.6648 %
||T1||/||T2|| : 3.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.812241 |
| 3 1 | 2 2 | 33 | | 0.455962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.064494 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064538 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.065804 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.065124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.192182
Printed all double excitations greater than 0.055371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4637 %
Double Excitation Contribution : 7.5363 %
||T1||/||T2|| : 3.5027
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 | 80 | | 0.830477 |
| 1 3 | 4 1 | 82 | | 0.315214 |
| 1 3 | 7 1 | 85 | | -0.230074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.065314 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.063061 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | -0.055502 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.077066 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054905
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381221804 6.4796341403
2 0.3055244598 8.3137434601
3 0.3159929695 8.5986060997
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.046370118265443
@@ 3 2 -106.978967838924859
@@ 3 3 -106.968499329221487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2461 %
Double Excitation Contribution (+/-): 0.8678 % / 1.8861 %
||T1||/||T2|| : 5.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.820379 |
| 1 3 | 2 1 | 80 | | -0.223336 |
| 1 3 | 3 1 | 81 | | 0.421358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.034599 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0061 %
Double Excitation Contribution (+/-): 1.0544 % / 1.9395 %
||T1||/||T2|| : 5.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.823622 |
| 3 1 | 2 2 | 33 | | 0.474600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.007195 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.009158 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.007090 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008860 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007738 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011592 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009220 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009885 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.009198 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.013358 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017567 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025656 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.032627 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024643 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032667 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013606 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.017977 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008811 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.012963 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007981 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008607 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016580 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.015637 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025432 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028210 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.032815 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021305 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024752 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.030425 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032884 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.013139 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013576 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017329 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018008 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.008696 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008810 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.011728 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.013004 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008513 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007973 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007752 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008604 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010673 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007053 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012284 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009372 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011249 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012632 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007404 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007096 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008930 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013895 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016231 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014288 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017087 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009818 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008325 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007216 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.007499 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012534 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.022398 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.012656 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.024544 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.018000 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.010401 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008840 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.020071 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023906 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012115 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.012463 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007284 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007333 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013545 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011950 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016197 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010376 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014644 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.016380 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017273 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009903 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009901 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.006981 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007245 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029822 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.013050 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.016921 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.008476 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.011365 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008378 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.007561 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.008018 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012567 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.014821 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013150 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.015596 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009266 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016088 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023572 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.030050 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.006921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2224 %
Double Excitation Contribution (+/-): 0.8789 % / 1.8987 %
||T1||/||T2|| : 5.9163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.209691 |
| 1 3 | 2 1 | 80 | | 0.832941 |
| 1 3 | 4 1 | 82 | | 0.337043 |
| 1 3 | 7 1 | 85 | | -0.256143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.036040 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3043914196 8.2829118680
2 0.3055989321 8.3157699550
3 0.3708480635 10.0912891400
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.980100879121082
@@ 4 2 -106.978893366605462
@@ 4 3 -106.913644235166501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4049 %
Double Excitation Contribution : 7.5951 %
||T1||/||T2|| : 3.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.572333 |
| 2 3 | 2 1 | 65 | | 0.324825 |
| 3 2 | 1 1 | 33 | | 0.572304 |
| 3 2 | 2 1 | 34 | | 0.324809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011700 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011739 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027150 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013000 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.014643 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016658 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023126 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025627 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022469 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013866 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013913 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.015936 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029438 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.041203 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051250 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038825 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049078 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.022731 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027798 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013796 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016741 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.014002 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025350 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014986 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015340 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021405 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022705 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020673 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014457 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.026363 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015375 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.028886 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.019931 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.011860 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012301 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023068 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026473 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036774 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045417 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034167 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043433 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019618 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024284 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012014 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015383 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012354 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011968 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014078 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012853 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013930 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.022479 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013182 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014458 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.026365 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015376 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.028887 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029439 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.041206 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.051253 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038826 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049079 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.022732 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027800 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013797 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016742 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.014003 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.011969 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.014079 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012853 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013931 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023127 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025628 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022471 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025351 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014987 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.019931 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.011860 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012301 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023069 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.027151 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013001 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.014644 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015340 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011700 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011740 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013867 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013914 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.015937 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026474 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036777 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045420 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034168 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043434 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019619 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024285 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012015 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015384 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012355 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021405 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022706 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.020675 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022480 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013183 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.011024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6333 %
Double Excitation Contribution : 7.3667 %
||T1||/||T2|| : 3.5461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.575408 |
| 2 3 | 2 1 | 65 | | -0.321969 |
| 3 2 | 1 1 | 33 | | 0.575545 |
| 3 2 | 2 1 | 34 | | 0.322047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011772 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011810 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027320 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013075 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.014728 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011453 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020336 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024459 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021617 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013952 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013997 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.016031 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026194 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.039721 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.050968 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038622 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049286 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.022875 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027941 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013870 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016832 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.014082 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024962 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014809 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014610 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020336 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022278 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020067 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014555 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.026551 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015473 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029079 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.020059 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.011930 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012387 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023212 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026193 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036564 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045509 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034281 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043846 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019812 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024528 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012152 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015566 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012460 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011858 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.013948 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012746 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013802 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.022490 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013173 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014552 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.026546 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015469 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.029072 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026184 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039712 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.050957 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038614 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049274 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.022869 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027934 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013867 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016828 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014079 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011855 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.013946 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012743 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013798 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020329 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024453 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021613 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024957 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014805 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020054 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.011927 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012383 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023206 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.027313 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013072 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014725 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014605 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011769 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011807 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013949 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013994 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.016028 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026185 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036555 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.045499 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034274 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043835 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.019807 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024522 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012149 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015563 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012458 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020329 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022272 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020063 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022486 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013170 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192492
Printed all double excitations greater than 0.010857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1246 %
Double Excitation Contribution : 7.8754 %
||T1||/||T2|| : 3.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.342476 |
| 2 3 | 2 1 | 65 | | 0.554515 |
| 3 2 | 1 1 | 33 | | -0.342600 |
| 3 2 | 2 1 | 34 | | 0.554728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017717 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.011269 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.013214 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013482 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.015312 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.024472 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.041436 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.047907 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.038937 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.012990 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012272 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012582 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019636 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023868 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.034410 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.022873 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031931 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015753 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017561 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046742 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011556 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021148 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026932 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013327 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.016155 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.013302 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.021636 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.037405 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.042192 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.034922 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.012664 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018801 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.019611 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013056 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014255 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017460 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020424 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030464 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.019333 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028210 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.013923 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015318 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013610 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.024442 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015141 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.027237 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018970 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012088 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022653 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.025858 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.013208 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | 0.014352 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041295 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.018093 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.023669 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011606 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014831 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.011722 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013164 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018792 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.019608 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.019637 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023856 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034391 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.022864 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031926 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015747 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017552 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013604 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.024431 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015134 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.027225 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.018962 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012083 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022644 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.025847 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.013203 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.041422 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.047885 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.038919 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046723 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011552 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021140 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026922 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013322 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.016149 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.013297 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013053 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014249 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017707 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.011264 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.013209 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013477 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | 0.014347 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.021632 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012579 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.012661 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017461 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020413 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.030448 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.019326 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028206 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013917 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015310 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.015307 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.037391 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.042172 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.034906 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041278 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018086 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.023659 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011602 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014826 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.011718 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.024467 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013163 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.012987 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191963
Printed all double excitations greater than 0.011225
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3028331024 8.2405079008
2 0.3053278590 8.3083936807
3 0.3700705344 10.0701314958
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.981659196291304
@@ 4 2 -106.979164439707802
@@ 4 3 -106.914421764304834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution (+/-): 0.7695 % / 1.8416 %
||T1||/||T2|| : 6.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.578346 |
| 2 3 | 2 1 | 65 | | 0.339705 |
| 3 2 | 1 1 | 33 | | 0.578287 |
| 3 2 | 2 1 | 34 | | 0.339668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.012978 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013681 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006558 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.006952 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007383 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010172 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012699 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011070 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.006473 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006990 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007014 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007470 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.008034 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012851 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019616 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025357 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019273 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024734 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011477 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014044 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006983 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008482 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007072 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013208 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007832 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009267 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008084 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011171 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007143 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010130 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006857 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007277 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012119 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013266 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007267 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007746 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013563 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014547 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.009310 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.010038 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010975 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011627 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011357 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010611 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017386 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019140 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022417 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014483 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016927 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020496 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021889 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009239 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009903 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011602 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012269 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007625 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007796 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006729 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007329 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006688 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006867 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007254 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011123 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011708 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006725 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006889 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006858 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007278 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012121 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013268 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007267 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007746 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013565 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014548 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012853 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019618 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025359 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019275 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024736 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011478 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014045 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006983 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008483 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007073 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006729 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007330 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006689 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006868 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007255 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010173 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012700 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011072 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013210 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007833 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009310 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010039 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010976 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011628 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.012979 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013682 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006559 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.006953 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007384 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010612 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019142 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008084 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014484 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007143 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009240 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011604 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006726 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.006473 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006991 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007015 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007471 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.008035 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011359 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017388 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022420 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016929 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021891 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009904 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012270 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007797 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009268 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011172 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010131 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011710 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006890 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020497 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011125 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2581 %
Double Excitation Contribution (+/-): 0.8012 % / 1.9407 %
||T1||/||T2|| : 5.9557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.588811 |
| 2 3 | 2 1 | 65 | | -0.330610 |
| 3 2 | 1 1 | 33 | | 0.588940 |
| 3 2 | 2 1 | 34 | | 0.330682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.013257 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013974 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006689 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.007094 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007534 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008162 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011307 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012922 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011207 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007137 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007160 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007622 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.008201 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014921 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020983 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026281 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019934 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025334 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011736 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014356 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007133 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008662 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007222 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013004 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007679 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009562 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008224 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011064 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007351 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010182 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007021 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007444 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012400 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013579 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007432 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007914 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013874 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014873 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.009511 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.010260 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011207 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011873 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011866 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011209 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.018032 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020002 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023062 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015089 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017356 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.021250 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022303 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009457 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010097 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011924 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012483 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007851 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007911 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007159 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006711 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007085 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011248 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011351 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006712 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006683 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007019 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007442 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012397 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013576 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007430 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007912 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013870 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014869 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014918 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020979 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.026275 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019930 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025328 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011734 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014353 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007132 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008660 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007221 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007158 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006710 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007083 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011304 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012919 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011205 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013002 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007677 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009508 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010258 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011205 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011871 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.013255 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013972 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006688 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007092 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007533 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011207 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019997 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008222 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015085 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007350 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009455 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011921 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006710 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007135 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007159 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.007621 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.008199 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011864 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.018028 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.023057 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017351 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022298 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010094 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012480 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007909 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009559 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011062 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010180 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011349 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006681 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008160 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.021246 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011247 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.006624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0707 %
Double Excitation Contribution (+/-): 0.9145 % / 2.0148 %
||T1||/||T2|| : 5.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.364773 |
| 2 3 | 2 1 | 65 | | 0.558639 |
| 3 2 | 1 1 | 33 | | -0.364753 |
| 3 2 | 2 1 | 34 | | 0.558632 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008946 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009426 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (+) 23722 | 0.007158 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.007694 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013915 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017940 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.023982 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018509 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009223 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014658 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018324 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012825 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017010 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008350 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009350 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023466 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010641 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013511 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008186 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012486 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015906 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.019228 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.021105 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.011056 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016487 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009158 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009980 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009773 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010423 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006953 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007170 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007607 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008070 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021772 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012838 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015170 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016224 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.012475 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010954 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013903 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015030 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007375 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007405 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008159 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011255 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.012272 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.006962 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007584 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.012664 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.013679 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008785 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009516 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010676 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011371 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.012282 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.012990 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | -0.007208 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019387 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020727 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008364 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009098 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.011176 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.011867 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007458 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007520 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009156 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009978 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009775 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.010425 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009228 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014660 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018321 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012823 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017015 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008352 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009351 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011255 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012273 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006962 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007584 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.012664 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.013678 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008785 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009516 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010676 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011372 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.012283 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.012991 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017943 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.023983 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018509 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023466 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010641 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013512 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008187 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006955 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007172 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007610 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008946 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009427 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | -0.007207 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021775 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012487 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015169 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.019228 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012473 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.011056 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008365 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007406 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.011177 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008074 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012840 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.016222 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010952 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015034 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007377 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008160 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (+) 29116 | 0.007158 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.007693 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015908 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.021106 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016486 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020727 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009099 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.011868 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007520 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013917 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013907 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019387 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.006846
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2844922986860325
Iter. 1: Coupled cluster CCSD energy : -107.2721261173975904
Iter. 2: Coupled cluster CCSD energy : -107.2753508620525338
Iter. 3: Coupled cluster CCSD energy : -107.2769307933383800
Iter. 4: Coupled cluster CCSD energy : -107.2767940055867513
Iter. 5: Coupled cluster CCSD energy : -107.2767568770927795
Iter. 6: Coupled cluster CCSD energy : -107.2767488322028271
Iter. 7: Coupled cluster CCSD energy : -107.2767424281430806
Iter. 8: Coupled cluster CCSD energy : -107.2767392839872684
Iter. 9: Coupled cluster CCSD energy : -107.2767393846711457
Iter. 10: Coupled cluster CCSD energy : -107.2767393828777358
CCSD energy converged to within 0.10D-07 is -107.276739382878
Final 2-norm of the CC vector function: 5.76693253D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.2844922987
Total CCSD energy: -107.2767393829
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2796312985 7.6091547007
2 0.3338616072 9.0848364654
3 0.3495131295 9.5107360527
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.997108084374730
@@ 1 2 -106.942877775716340
@@ 1 3 -106.927226253399326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4442 %
Double Excitation Contribution : 4.5558 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.792862 |
| 1 1 | 2 2 | 58 | | -0.231603 |
| 1 1 | 3 2 | 59 | | 0.435992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.045959 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.045959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3437 %
Double Excitation Contribution : 4.6563 %
||T1||/||T2|| : 4.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.540392 |
| 2 2 | 2 1 | 114 | | 0.367454 |
| 3 3 | 1 1 | 144 | | -0.540392 |
| 3 3 | 2 1 | 145 | | -0.367454 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.009137 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009261 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.011122 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011134 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012786 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.014566 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.008699 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.008916 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.018575 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011878 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.012960 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016149 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011326 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.019956 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012913 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.009188 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.011031 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.009137 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009261 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.011122 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.011134 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012786 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.014566 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.008699 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.008916 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.018575 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.011878 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.012960 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.016149 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011326 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.019956 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012913 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.009188 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.011031 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.014933 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034093 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.037128 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.030557 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040336 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.009864 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.018646 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.025206 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.012960 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016112 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013176 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009325 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.016836 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.028856 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.025943 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.028167 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.008655 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.011095 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.017542 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.008955 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011158 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010126 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.015075 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.014377 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010878 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.010927 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.022522 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.018311 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029775 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.014334 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.018740 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009628 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012445 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.009975 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.010927 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.011712 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.010443 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.019187 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012620 |
| 3 2 3 2 | 15 2 1 1 | 158 114 | 12517 | -0.008713 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.022522 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.011712 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.018311 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.010443 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029775 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.019187 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.014334 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018740 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012620 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.009628 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012445 |
| 3 2 3 2 | 2 15 1 1 | 145 127 | 10567 | 0.008713 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.009975 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.014933 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034093 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.037128 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.030557 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040336 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.009864 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.018646 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025206 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.012960 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016112 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013176 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009325 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.016836 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.028856 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.025943 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.028167 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.008655 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.011095 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.017542 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.008955 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011158 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010126 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.015075 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.014377 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010878 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.010396 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010463 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010463 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.010396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.008631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2185 %
Double Excitation Contribution : 4.7815 %
||T1||/||T2|| : 4.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.593424 |
| 2 2 | 2 1 | 114 | | 0.299293 |
| 3 3 | 1 1 | 144 | | 0.593424 |
| 3 3 | 2 1 | 145 | | 0.299293 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.009801 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.010091 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012038 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012091 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013956 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.009095 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.014235 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.009571 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.019721 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.013846 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009485 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.017316 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021710 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.010025 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.009802 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.012046 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.009801 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010091 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012038 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012091 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013956 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.009095 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.014235 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.009571 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.019721 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.013846 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.009485 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.017316 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.021710 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.010025 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.009802 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | 0.012046 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016287 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034171 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.037973 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.030910 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.042728 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.010091 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020449 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.027142 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014046 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017484 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.014593 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.010325 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013537 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.021046 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.018804 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.020907 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013497 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.008773 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.026415 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.027350 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.030072 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.024099 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.033020 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.015798 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.020418 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010435 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013422 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.011002 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.027350 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021462 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.016027 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014570 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.015610 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009910 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.030072 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016027 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.024099 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014570 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.033020 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.015610 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015798 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.020418 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009910 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.010435 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013422 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.011002 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.016287 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.034171 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.037973 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.030910 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.042728 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.010091 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020449 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.027142 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014046 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017484 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.014593 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.010325 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013537 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.021046 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.018804 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.020907 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.013497 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.008773 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.011380 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011380 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011380 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.011380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.008747
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2777750032 7.5586423355
2 0.3242131497 8.8222885830
3 0.3303814523 8.9901366344
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.998964379696886
@@ 1 2 -106.952526233157116
@@ 1 3 -106.946357930575189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3723 %
Double Excitation Contribution (+/-): 0.4841 % / 1.1436 %
||T1||/||T2|| : 7.7741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.794438 |
| 1 1 | 2 2 | 58 | | -0.240693 |
| 1 1 | 3 2 | 59 | | 0.441939 |
| 1 1 | 6 2 | 62 | | 0.198647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006336 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.005891 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (-) 3161 | 0.005186 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006668 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.006801 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007032 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009048 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008135 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011084 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.006132 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007004 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.007177 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.013028 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.008067 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.016803 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.012752 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.007977 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.006380 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.016085 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.019838 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010584 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.005460 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011519 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005153 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.006038 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.005283 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.006068 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007056 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.008977 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.006930 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009156 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010840 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.006484 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.006673 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.005575 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007334 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008856 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.011874 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.014376 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015818 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018800 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013662 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.016387 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.018903 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023080 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.005714 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.007943 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009358 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011933 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014347 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006172 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007305 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008390 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011021 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005710 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.006110 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | -0.005600 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.007522 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.005779 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.005521 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007089 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.006540 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.008185 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008393 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010181 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.007919 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.009668 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010272 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012708 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.006706 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008084 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006263 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005572 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.005575 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007334 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008856 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.011874 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.014376 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015818 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018800 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013662 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.016387 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.018903 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023080 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.005714 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.007943 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009358 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011933 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014347 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006172 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007305 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008390 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011021 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005710 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.006110 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | -0.005600 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.007522 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.005779 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.005521 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007089 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.006540 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.008185 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008393 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010181 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.007919 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.009668 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010272 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012708 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.006706 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008084 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006263 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.005103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6469 %
Double Excitation Contribution (+/-): 0.4845 % / 0.8686 %
||T1||/||T2|| : 8.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.510023 |
| 2 2 | 2 1 | 114 | | 0.387096 |
| 2 2 | 3 1 | 115 | | -0.207572 |
| 3 3 | 1 1 | 144 | | 0.510023 |
| 3 3 | 2 1 | 145 | | 0.387096 |
| 3 3 | 3 1 | 146 | | -0.207572 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005158 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005156 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.004688 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005987 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.006089 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.006585 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.007646 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.008669 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.005450 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.006157 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.005217 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.006031 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006619 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007580 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005286 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.005899 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008086 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.009376 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.005881 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006776 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | -0.005217 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.005158 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005156 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.004688 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005987 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006089 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.006585 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.007646 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.008669 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.005450 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.006157 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.005217 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006031 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006619 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.007580 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005286 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.005899 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008086 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009376 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.005881 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006776 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005217 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005874 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012573 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010513 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.017619 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008667 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011523 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006020 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007559 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006196 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007059 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006435 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012510 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.005752 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008571 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005861 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005523 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010009 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.011627 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.004715 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.012437 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010073 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010008 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.008269 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012655 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013722 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.005718 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006674 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007454 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008729 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004890 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005831 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.004675 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.011627 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.004715 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012310 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.010565 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.005619 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.009597 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.005095 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009818 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009664 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005807 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006476 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.012437 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010073 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010565 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.005619 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008156 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005840 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005777 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010008 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.008269 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.009597 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005095 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005840 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006509 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012655 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013722 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009818 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009664 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005777 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.005718 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006674 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007454 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008729 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005807 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006476 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.004890 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005831 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004675 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.005874 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.012573 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010513 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017619 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.008667 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011523 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006020 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007559 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006196 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007059 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006435 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012510 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.005752 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008571 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005861 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005523 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.004931 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004931 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004931 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.004931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.004653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5514 %
Double Excitation Contribution (+/-): 0.3290 % / 1.1196 %
||T1||/||T2|| : 8.2482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.533861 |
| 2 2 | 2 1 | 114 | | -0.380514 |
| 3 3 | 1 1 | 144 | | 0.533861 |
| 3 3 | 2 1 | 145 | | 0.380514 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.005494 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005500 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.004851 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006319 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006146 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007214 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.007798 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.009204 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.005076 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.006217 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.005416 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006418 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006797 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008007 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005004 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005915 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008338 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009880 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.005598 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006740 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005467 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.005494 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005500 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.004851 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006319 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006146 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007214 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.007798 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.009204 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.005076 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.006217 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.005416 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006418 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006797 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008007 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005004 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.005915 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008338 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009880 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.005598 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006740 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005467 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006481 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.013586 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011282 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018687 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.009136 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012144 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006333 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007940 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006510 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007339 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006591 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012601 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.005703 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008538 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005809 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005188 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.012008 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013771 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.009475 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014834 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007626 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012068 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012402 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015615 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.005870 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.007145 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007618 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009469 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.005161 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006160 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004915 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013771 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.014012 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005061 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011914 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010828 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008336 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011363 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005411 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006901 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.009475 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.014834 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005061 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011914 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.008671 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.006321 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006113 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007626 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012068 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010828 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.006321 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007005 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012402 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015615 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008336 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011363 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006113 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.005870 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007145 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007618 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.009469 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005411 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006901 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.005161 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006160 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004915 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006481 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013586 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011282 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018687 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009136 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012144 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006333 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007940 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006510 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007339 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006591 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012601 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.005703 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008538 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005809 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005188 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | 0.005168 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005105 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005105 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.005168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004814
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2711653941 7.3787857220
2 0.3441047638 9.3635669351
3 0.3506115278 9.5406249908
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.005573988827322
@@ 2 2 -106.932634619120577
@@ 2 3 -106.926127855099750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2341 %
Double Excitation Contribution : 4.7659 %
||T1||/||T2|| : 4.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.796663 |
| 1 2 | 2 1 | 64 | | -0.231357 |
| 1 2 | 3 1 | 65 | | 0.429661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.047706 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.057760 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.044885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4840 %
Double Excitation Contribution : 4.5160 %
||T1||/||T2|| : 4.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.758789 |
| 2 1 | 2 2 | 33 | | 0.522778 |
| 2 1 | 3 2 | 34 | | -0.234067 |
| 2 1 | 4 2 | 35 | | -0.197330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044817 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3812 %
Double Excitation Contribution : 4.6188 %
||T1||/||T2|| : 4.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.204212 |
| 1 2 | 2 1 | 64 | | 0.802246 |
| 1 2 | 3 1 | 65 | | 0.210168 |
| 1 2 | 4 1 | 66 | | 0.341302 |
| 1 2 | 7 1 | 69 | | -0.277190 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.049539 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.058488 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.045331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2683340694 7.3017414592
2 0.3417906409 9.3005964489
3 0.3473554539 9.4520227132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.008405313471698
@@ 2 2 -106.934948741977621
@@ 2 3 -106.929383928988969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4438 %
Double Excitation Contribution (+/-): 0.3884 % / 1.1678 %
||T1||/||T2|| : 7.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.794850 |
| 1 2 | 2 1 | 64 | | -0.251666 |
| 1 2 | 3 1 | 65 | | 0.434064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.028350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4537 %
Double Excitation Contribution (+/-): 0.4369 % / 1.1095 %
||T1||/||T2|| : 7.9793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.754685 |
| 2 1 | 2 2 | 33 | | 0.538609 |
| 2 1 | 3 2 | 34 | | -0.248953 |
| 2 1 | 4 2 | 35 | | -0.213987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005181 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006643 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006591 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008776 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005937 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007483 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005582 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010473 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007535 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.006410 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012763 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013577 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018015 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010831 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014575 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.018012 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.022057 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.008219 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009507 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.011180 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013377 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.005756 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006744 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007904 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010220 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005665 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005917 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.005206 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006915 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007282 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008366 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011464 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013220 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015579 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018089 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.012535 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014626 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018190 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021885 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008296 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009523 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011133 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013311 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005690 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006715 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007725 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010138 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005630 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005921 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005102 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006904 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008400 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.005488 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.011165 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008374 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.005543 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010818 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013135 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007231 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007685 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.008996 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.007396 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012223 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.006513 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011190 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.012245 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015487 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.005641 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007994 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009618 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.005325 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006035 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005621 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005572 |
| 1 1 2 1 | 18 1 1 1 | 80 1 | (-) 80 | -0.005002 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.006213 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006613 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007326 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.012724 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.007305 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.016407 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.012316 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.006799 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.006717 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.014903 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019005 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.009194 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.005997 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.005428 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007319 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005928 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007442 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005099 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005962 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008377 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009752 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010575 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012482 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.009635 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.011192 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.012624 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.015310 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.005754 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007954 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009500 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005655 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007328 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005287 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (+) 5861 | 0.005025 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007064 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005178 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010496 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.005154 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.005703 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.005773 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005589 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.3810 % / 1.1442 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.254090 |
| 1 2 | 2 1 | 64 | | 0.782343 |
| 1 2 | 3 1 | 65 | | 0.208406 |
| 1 2 | 4 1 | 66 | | 0.362922 |
| 1 2 | 7 1 | 69 | | -0.304297 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.027814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2711653941 7.3787857220
2 0.3441047638 9.3635669351
3 0.3506115278 9.5406249908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.005573988827308
@@ 3 2 -106.932634619120563
@@ 3 3 -106.926127855099736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2341 %
Double Excitation Contribution : 4.7659 %
||T1||/||T2|| : 4.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.796663 |
| 1 3 | 2 1 | 80 | | -0.231357 |
| 1 3 | 3 1 | 81 | | 0.429661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.044885 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.047706 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.057760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4840 %
Double Excitation Contribution : 4.5160 %
||T1||/||T2|| : 4.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.758789 |
| 3 1 | 2 2 | 33 | | 0.522778 |
| 3 1 | 3 2 | 34 | | -0.234067 |
| 3 1 | 4 2 | 35 | | -0.197330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043921 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3812 %
Double Excitation Contribution : 4.6188 %
||T1||/||T2|| : 4.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.204212 |
| 1 3 | 2 1 | 80 | | 0.802246 |
| 1 3 | 3 1 | 81 | | 0.210168 |
| 1 3 | 4 1 | 82 | | 0.341302 |
| 1 3 | 7 1 | 85 | | -0.277190 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.045331 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.049539 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.058488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2683340694 7.3017414592
2 0.3417906409 9.3005964489
3 0.3473554539 9.4520227132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.008405313471684
@@ 3 2 -106.934948741977621
@@ 3 3 -106.929383928988969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4438 %
Double Excitation Contribution (+/-): 0.3884 % / 1.1678 %
||T1||/||T2|| : 7.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.794850 |
| 1 3 | 2 1 | 80 | | -0.251666 |
| 1 3 | 3 1 | 81 | | 0.434064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.028350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4537 %
Double Excitation Contribution (+/-): 0.4369 % / 1.1095 %
||T1||/||T2|| : 7.9793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.754685 |
| 3 1 | 2 2 | 33 | | 0.538609 |
| 3 1 | 3 2 | 34 | | -0.248953 |
| 3 1 | 4 2 | 35 | | -0.213987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005178 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006643 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006591 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008776 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005937 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007483 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005582 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010473 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008366 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013220 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018089 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014626 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021885 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009523 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013311 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006715 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010138 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005921 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006904 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007535 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.006410 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012763 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013577 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018015 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010831 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014575 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018012 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.022057 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008219 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009507 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011180 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013377 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005756 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006744 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007904 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010220 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005665 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005917 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005206 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006915 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008400 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.005488 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.011165 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008374 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.005543 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010818 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013135 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007231 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005962 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009752 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012482 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011192 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015310 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.005754 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009500 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.005325 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006035 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005572 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005621 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006613 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007328 |
| 1 1 3 1 | 2 1 1 1 | 80 1 | (-) 80 | -0.005002 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.006213 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005181 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007326 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.012724 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.007305 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.016407 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.012316 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.006799 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.006717 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.014903 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019005 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.009194 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010496 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.005154 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.005703 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.005997 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.005428 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007319 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.008996 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.007396 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012223 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.006513 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.011190 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.012245 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.015487 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.005641 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007994 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009618 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005928 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007442 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.005773 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006922 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005287 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (+) 5892 | 0.005025 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007064 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018190 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.008296 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.011133 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.005690 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007725 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005630 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.005102 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005099 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008377 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010575 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.009635 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.012624 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007954 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005655 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007282 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.011464 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015579 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.012535 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4748 %
Double Excitation Contribution (+/-): 0.3810 % / 1.1442 %
||T1||/||T2|| : 8.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.254090 |
| 1 3 | 2 1 | 80 | | 0.782343 |
| 1 3 | 3 1 | 81 | | 0.208406 |
| 1 3 | 4 1 | 82 | | 0.362922 |
| 1 3 | 7 1 | 85 | | -0.304297 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.027814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3338627152 9.0848666161
2 0.3351876953 9.1209211584
3 0.4068211961 11.0701678718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.942876667699053
@@ 4 2 -106.941551687607600
@@ 4 3 -106.869918186780481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2069 %
Double Excitation Contribution : 4.7931 %
||T1||/||T2|| : 4.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540009 |
| 2 3 | 2 1 | 65 | | 0.367185 |
| 3 2 | 1 1 | 33 | | 0.540009 |
| 3 2 | 2 1 | 34 | | 0.367184 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010455 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010388 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010388 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | 0.010455 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009131 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009255 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019941 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.009181 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011023 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012107 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017895 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022164 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019624 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.008896 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010768 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011847 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.009048 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011114 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011126 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012776 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015996 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.024431 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032694 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026946 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038977 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.009336 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.018582 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024809 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012837 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015947 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013158 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009339 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026230 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011178 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016912 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.008785 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011002 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011041 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015752 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018376 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016738 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.009471 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009962 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014555 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.008910 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.018561 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.012951 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016138 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013852 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020555 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026913 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021888 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.031085 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014375 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019105 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009734 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012588 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009975 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.011870 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011318 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012903 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021092 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013230 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008855 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014555 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.008910 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.018561 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015996 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.024431 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032694 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.026946 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038977 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.009336 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.018582 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024809 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012837 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015947 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013158 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009339 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.011870 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011318 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.012903 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017895 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.022164 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019624 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026230 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011178 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016912 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.008785 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011002 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.012951 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016138 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019942 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.009181 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011023 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011041 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.009471 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.009962 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009131 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009255 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011114 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011126 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012777 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013852 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020555 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026913 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021888 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.031085 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.014375 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019105 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009734 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012588 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009975 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015752 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.018376 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016738 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021092 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013230 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008855 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012107 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.008896 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.010768 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011847 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.009048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.008757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4382 %
Double Excitation Contribution : 4.5618 %
||T1||/||T2|| : 4.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.542553 |
| 2 3 | 2 1 | 65 | | -0.365746 |
| 3 2 | 1 1 | 33 | | 0.542553 |
| 3 2 | 2 1 | 34 | | 0.365746 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010522 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010522 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010522 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010522 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009151 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009265 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020038 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.009230 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011080 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015225 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.020759 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.018585 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.008887 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011073 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011156 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011162 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012828 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013714 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.022933 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032053 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026433 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038846 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.009240 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.018631 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024779 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012829 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015934 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013175 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009334 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025630 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011065 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016628 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.008647 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010825 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010694 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015225 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018012 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016345 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.008887 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009705 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014643 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.008952 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.018656 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013023 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008613 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016216 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013714 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020401 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026842 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021841 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.031174 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014484 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019198 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009793 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012678 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.010046 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.008683 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.011834 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011287 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012860 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020924 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013168 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008888 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014643 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.008952 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018656 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.013714 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022933 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.032053 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.026433 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038846 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.009240 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018631 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024779 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012829 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015934 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013175 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009334 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.008683 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.011834 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011287 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012860 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015225 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020759 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018585 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025630 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011065 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016628 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.008647 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010825 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013023 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.008613 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016216 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020038 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.009230 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011080 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010694 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.008887 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009705 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.009151 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009265 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011156 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011162 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012828 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.013714 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020401 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.026842 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.021841 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031174 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014484 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019198 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.009793 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012678 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010046 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015225 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018012 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.016345 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020924 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013168 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008888 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.008887 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.008543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3422 %
Double Excitation Contribution : 4.6578 %
||T1||/||T2|| : 4.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.407192 |
| 2 3 | 2 1 | 65 | | 0.516765 |
| 2 3 | 4 1 | 67 | | -0.199119 |
| 3 2 | 1 1 | 33 | | -0.407230 |
| 3 2 | 2 1 | 34 | | 0.516814 |
| 3 2 | 4 1 | 36 | | -0.199139 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | -0.010018 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.009956 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.009955 |
| 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | 0.010017 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015717 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.008671 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008858 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.010493 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010738 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012189 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012592 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024632 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030574 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026728 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.011061 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011823 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013794 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | -0.009255 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.010775 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.008861 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.008685 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009886 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011976 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016143 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.024748 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.018650 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.029587 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015387 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018714 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.009667 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011938 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010611 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.037092 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.009624 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.017170 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.023869 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012371 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015349 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012389 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | -0.009017 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009846 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021278 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024825 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.022205 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.010743 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011140 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012175 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.014727 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.010401 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.011950 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.010253 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012459 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.020217 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014166 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.023327 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012394 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014206 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009249 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013424 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.008823 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017515 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012139 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015759 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018938 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.009358 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | 0.010840 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.029493 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.012991 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.018497 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009439 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012161 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.009349 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011353 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012173 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.014725 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.011975 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016141 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.024745 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.018649 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.029584 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015385 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018712 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.009667 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011936 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010610 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013422 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.008822 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.017513 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012138 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015758 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018936 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.009357 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024630 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.030571 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026725 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.037089 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.009623 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017168 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.023867 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012370 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015347 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012388 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | -0.009017 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.010400 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.011949 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015715 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.008670 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008857 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.010492 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010737 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | 0.010839 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009844 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.010774 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.008860 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.010742 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011139 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.008685 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009885 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.010252 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012458 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.020216 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014164 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023324 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.012393 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014205 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.009248 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012188 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021276 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024823 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022203 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.029491 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.012989 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.018495 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009439 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012160 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.009348 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012590 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011352 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.011060 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011822 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013793 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | -0.009254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.008633
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3303808349 8.9901198347
2 0.3347185453 9.1081549374
3 0.4056314681 11.0377937250
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.946358547955583
@@ 4 2 -106.942020837612120
@@ 4 3 -106.871107914819902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5514 %
Double Excitation Contribution (+/-): 0.3290 % / 1.1196 %
||T1||/||T2|| : 8.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.533847 |
| 2 3 | 2 1 | 65 | | 0.380529 |
| 3 2 | 1 1 | 33 | | 0.533848 |
| 3 2 | 2 1 | 34 | | 0.380529 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005104 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005167 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005167 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | 0.005104 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008338 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009880 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005466 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007724 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010698 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009513 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.004833 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006240 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005494 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005500 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.004851 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006320 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006673 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.011177 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015687 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012960 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019119 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009184 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012226 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006339 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007887 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006502 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013349 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.005827 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008691 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005713 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006289 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005062 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008557 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007909 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005061 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006146 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007214 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.007797 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.009203 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.005416 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006417 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006798 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008007 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005333 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009072 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009475 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.012734 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007626 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010388 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012402 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015181 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005870 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007096 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007617 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009386 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005161 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006211 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004921 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005076 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006218 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005004 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005915 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005597 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006741 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008336 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010618 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005410 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006750 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006146 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007214 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.007797 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.009203 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006673 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011177 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015687 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012960 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019119 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009184 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012226 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006339 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007887 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006502 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.005076 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.006218 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005004 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005915 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005597 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006741 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007724 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010698 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009513 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013349 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.005827 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008691 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005713 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.005416 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.006417 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006798 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008007 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008338 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009880 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005466 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009475 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005062 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005061 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007626 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.005870 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007617 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005410 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005494 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005500 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.004851 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006320 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005333 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009072 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012734 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010388 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015181 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007096 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009386 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006211 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004921 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006289 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.008557 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007909 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010618 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006750 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.004833 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006240 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012402 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008336 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4739 %
Double Excitation Contribution (+/-): 0.3427 % / 1.1834 %
||T1||/||T2|| : 8.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.549572 |
| 2 3 | 2 1 | 65 | | -0.372247 |
| 3 2 | 1 1 | 33 | | 0.549572 |
| 3 2 | 2 1 | 34 | | 0.372247 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005281 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005281 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005281 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005281 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008569 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010151 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005611 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006003 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008872 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011123 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009804 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005287 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006001 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005653 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005661 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.004994 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006497 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008058 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012329 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016564 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013656 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019822 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009478 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012639 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006547 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008141 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006712 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013278 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.005710 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008584 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005626 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006380 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005197 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008492 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007914 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006306 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007416 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.008014 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.009456 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.005554 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006597 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006973 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008218 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005581 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009464 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010065 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013208 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008092 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010747 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013083 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015625 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006100 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007282 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007981 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009629 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005432 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006350 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.005047 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006044 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005757 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005444 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006553 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008529 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010390 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005492 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006575 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006306 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007416 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008014 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009456 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008058 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012329 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.016564 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013656 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019822 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009478 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012639 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006547 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008141 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006712 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006044 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005757 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005444 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006553 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008872 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011123 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009804 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013278 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.005710 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008584 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005626 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.005554 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006597 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006973 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008218 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008569 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010151 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005611 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010065 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005197 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008092 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006100 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007981 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005492 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005653 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005661 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.004994 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006497 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005581 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009464 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.013208 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010747 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015625 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007282 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009629 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006350 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005047 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006380 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008492 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007914 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010390 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006575 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006003 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.005287 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006001 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013083 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008529 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4506 %
Double Excitation Contribution (+/-): 0.3833 % / 1.1660 %
||T1||/||T2|| : 7.9713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.433156 |
| 2 3 | 2 1 | 65 | | 0.506717 |
| 2 3 | 4 1 | 67 | | -0.204944 |
| 3 2 | 1 1 | 33 | | -0.433170 |
| 3 2 | 2 1 | 34 | | 0.506737 |
| 3 2 | 4 1 | 36 | | -0.204951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007103 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008330 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.005154 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005259 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.005981 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007675 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010106 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.014932 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012211 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005611 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006889 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005251 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005428 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009822 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013179 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010491 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015824 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008119 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009995 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005155 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006354 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005628 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018019 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008468 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011614 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006042 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007519 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.006064 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006743 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008007 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009999 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.012116 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005436 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009834 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005486 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005545 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006427 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.006758 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.007798 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.005502 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.005397 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006352 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011457 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008153 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009569 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010774 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008615 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008231 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010804 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012522 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.005569 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006517 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006277 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007617 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005650 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006611 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007190 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008621 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005030 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.005971 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006528 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007749 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007780 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009311 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | -0.005330 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011586 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014263 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.005259 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.006431 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007201 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008967 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005941 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005545 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006426 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.006758 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.007798 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005428 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009822 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013178 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.010490 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015823 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008118 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009995 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005155 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006354 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005628 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005650 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006611 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007189 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008620 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.005030 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.005971 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006528 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007749 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007780 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009310 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010106 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014931 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012211 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018018 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008468 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011613 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006042 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007518 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.006064 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.005502 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005397 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006352 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007102 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008330 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.005154 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005259 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | -0.005329 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011457 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006743 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009568 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009998 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008614 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005436 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005486 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.005569 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005259 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006277 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007201 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005251 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008153 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.010773 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008230 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012522 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006517 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007617 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.005981 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008006 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012116 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009833 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006431 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008967 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005941 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007675 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005610 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006889 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010804 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004979
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2767393828777358
Iter. 1: Coupled cluster CC3 energy : -107.2871006263575282
Iter. 2: Coupled cluster CC3 energy : -107.2865377149041137
Iter. 3: Coupled cluster CC3 energy : -107.2866352006477939
Iter. 4: Coupled cluster CC3 energy : -107.2867005931664295
Iter. 5: Coupled cluster CC3 energy : -107.2867050985701525
Iter. 6: Coupled cluster CC3 energy : -107.2866990758474941
Iter. 7: Coupled cluster CC3 energy : -107.2866995471987366
Iter. 8: Coupled cluster CC3 energy : -107.2867000871520560
Iter. 9: Coupled cluster CC3 energy : -107.2866999249100104
Iter. 10: Coupled cluster CC3 energy : -107.2866999713625518
Iter. 11: Coupled cluster CC3 energy : -107.2866999796838314
CC3 energy converged to within 0.10D-07 is -107.286699979684
Final 2-norm of the CC vector function: 8.24042275D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.2767393829
Total CC3 energy: -107.2866999797
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.349513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2753752667 7.4933421844
2 0.3331249812 9.0647918547
3 0.3462134843 9.4209481411
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.011324712971003
@@ 1 2 -106.953574998435528
@@ 1 3 -106.940486495340920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2305 %
Double Excitation Contribution : 8.7695 %
||T1||/||T2|| : 3.2254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.775923 |
| 1 1 | 2 2 | 58 | | -0.220293 |
| 1 1 | 3 2 | 59 | | 0.429641 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.066201 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065691 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.066201 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.191029
Printed all double excitations greater than 0.059227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2582 %
Double Excitation Contribution : 7.7418 %
||T1||/||T2|| : 3.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.531162 |
| 2 2 | 2 1 | 114 | | 0.362232 |
| 3 3 | 1 1 | 144 | | -0.531162 |
| 3 3 | 2 1 | 145 | | -0.362232 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011339 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012670 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012472 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013016 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014360 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024321 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.014236 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013717 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.027338 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.017034 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.017837 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020352 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014101 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023503 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015077 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011339 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012670 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012472 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.013016 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.014360 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.024321 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.014236 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013717 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.027338 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.017034 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.017837 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020352 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014101 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023503 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015077 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024267 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.053103 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054130 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.043746 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050829 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012974 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.021326 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028554 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013961 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016680 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012734 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.025007 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.040451 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.035479 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.034509 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012259 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.019624 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011551 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012854 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019323 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015972 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.012168 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019223 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.037053 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.029105 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.040946 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017294 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022335 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013333 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019223 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018922 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.015972 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.026141 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.015084 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.037053 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.018922 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.029105 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.015972 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.040946 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.026141 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017294 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022335 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.015084 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013333 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.024267 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.053103 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.054130 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.043746 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.050829 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012974 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.021326 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028554 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013961 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016680 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012734 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.025007 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.040451 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.035479 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.034509 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012259 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.019624 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011551 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012854 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019323 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015972 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.012168 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011151 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.011130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1080 %
Double Excitation Contribution : 8.8920 %
||T1||/||T2|| : 3.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.577657 |
| 2 2 | 2 1 | 114 | | 0.305874 |
| 3 3 | 1 1 | 144 | | 0.577657 |
| 3 3 | 2 1 | 145 | | 0.305874 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012173 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.012033 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.013595 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013437 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013950 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014462 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024516 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.015049 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.029310 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013460 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.019144 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012138 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.021799 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.025361 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012247 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012173 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012033 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013595 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013437 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013950 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.014462 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.024516 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.015049 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.029310 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013460 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.019144 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012138 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021799 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.025361 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012247 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.026892 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055093 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.056685 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045437 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.054149 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.013459 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.023270 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030573 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014971 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017837 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013858 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.021933 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.032627 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.028509 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027531 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015827 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.049910 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.050256 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.050395 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.039672 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.045230 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.018637 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.024002 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013960 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.050256 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.039718 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.028341 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024941 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.022399 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012178 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.050395 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.028341 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.012743 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.039672 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024941 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.045230 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022399 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.018637 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.024002 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012178 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013960 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.026892 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.055093 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056685 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.045437 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.054149 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.013459 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.023270 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030573 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014971 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017837 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013858 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.021933 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.032627 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028509 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.027531 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015827 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.012060 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012060 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012060 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.012060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190901
Printed all double excitations greater than 0.011928
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= 0.346213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275385 7.493613
2 0.333127 9.064854
3 0.346223 9.421205
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.940477060407360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2423 %
Double Excitation Contribution : 8.7577 %
||T1||/||T2|| : 3.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.775985 |
| 1 1 | 2 2 | 58 | | -0.220305 |
| 1 1 | 3 2 | 59 | | 0.429662 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.066133 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065654 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.066133 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2654 %
Double Excitation Contribution : 7.7346 %
||T1||/||T2|| : 3.4538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.531203 |
| 2 2 | 2 1 | 114 | | 0.362223 |
| 3 3 | 1 1 | 144 | | -0.531203 |
| 3 3 | 2 1 | 145 | | -0.362223 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011335 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012666 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012468 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013013 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014348 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024301 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.014224 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013706 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.027322 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.017025 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.017828 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020345 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014096 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023498 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015073 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011335 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012666 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012468 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.013013 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.014348 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.024301 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.014224 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013706 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.027322 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.017025 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.017828 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020345 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014096 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023498 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015073 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024243 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.053057 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054094 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.043720 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050810 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012970 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.021321 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028549 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013960 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016680 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012735 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024988 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.040432 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.035460 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.034498 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012257 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.019620 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011550 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012852 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019320 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015970 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.012167 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019204 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.037021 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.029083 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.040928 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017288 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022329 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013332 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019204 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018906 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.015960 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.026130 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.015080 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.037021 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.018906 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.029083 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.015960 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.040928 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.026130 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017288 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022329 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.015080 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013332 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.024243 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.053057 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.054094 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.043720 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.050810 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012970 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.021321 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028549 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013960 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016680 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012735 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024988 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.040432 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.035460 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.034498 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012257 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.019620 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011550 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012852 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019320 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015970 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.012167 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011151 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.192110
Printed all double excitations greater than 0.011124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1193 %
Double Excitation Contribution : 8.8807 %
||T1||/||T2|| : 3.2032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.577698 |
| 2 2 | 2 1 | 114 | | 0.305892 |
| 3 3 | 1 1 | 144 | | 0.577698 |
| 3 3 | 2 1 | 145 | | 0.305892 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012168 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.012029 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.013591 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013434 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013948 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014447 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024491 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.015035 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.029289 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013452 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.019133 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012133 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.021789 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.025354 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012244 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012168 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012029 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013591 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013434 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013948 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.014447 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.024491 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.015035 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.029289 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013452 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.019133 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012133 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021789 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.025354 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012244 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.026862 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055039 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.056639 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045405 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.054127 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.013454 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.023263 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030568 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014970 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017836 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013858 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.021913 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.032603 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.028489 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027521 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015825 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.049847 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.050201 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.050348 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.039640 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.045207 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.018631 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.023997 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013960 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.050201 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.039678 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.028317 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024921 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.022388 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012176 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.050348 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.028317 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.012734 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.039640 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024921 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.045207 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022388 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.018631 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.023997 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012176 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013960 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.026862 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.055039 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056639 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.045405 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.054127 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.013454 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.023263 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030568 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014970 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017836 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013858 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.021913 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.032603 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028489 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.027521 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015825 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.012058 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012058 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012058 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.012058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190913
Printed all double excitations greater than 0.011920
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= 0.333127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275410 7.494293
2 0.333129 9.064891
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.953571359231162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2893 %
Double Excitation Contribution : 8.7107 %
||T1||/||T2|| : 3.2373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.776193 |
| 1 1 | 2 2 | 58 | | -0.220362 |
| 1 1 | 3 2 | 59 | | 0.429760 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.065823 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065503 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.065823 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2938 %
Double Excitation Contribution : 7.7062 %
||T1||/||T2|| : 3.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.531320 |
| 2 2 | 2 1 | 114 | | 0.362242 |
| 3 3 | 1 1 | 144 | | -0.531320 |
| 3 3 | 2 1 | 145 | | -0.362242 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011322 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012661 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012466 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013020 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014286 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024206 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.014169 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013665 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.027252 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.016982 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.017793 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020322 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014079 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023485 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015061 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011322 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012661 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012466 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.013020 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.014286 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.024206 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.014169 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013665 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.027252 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.016982 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.017793 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020322 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014079 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023485 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015061 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024148 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052875 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.053946 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.043610 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050742 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012948 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.021312 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028537 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013960 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016684 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012745 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024915 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.040332 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.035386 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.034453 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012252 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.019609 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011550 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012834 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019288 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015962 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.012157 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019118 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.036880 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.028986 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.040849 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017276 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022314 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013334 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019118 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018836 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.015912 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.026078 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.015067 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.036880 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.018836 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.028986 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.015912 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.040849 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.026078 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017276 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022314 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.015067 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013334 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.024148 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052875 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.053946 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.043610 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.050742 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012948 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.021312 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028537 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013960 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016684 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012745 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024915 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.040332 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.035386 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.034453 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012252 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.019609 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011550 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012834 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019288 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015962 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.012157 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011151 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.011104
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275549 7.498067
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275549 7.498076
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 -107.011150746964418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4826 %
Double Excitation Contribution : 8.5174 %
||T1||/||T2|| : 3.2773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.776909 |
| 1 1 | 2 2 | 58 | | -0.220842 |
| 1 1 | 3 2 | 59 | | 0.430113 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.064560 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.064853 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.064560 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.064853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.191293
Printed all double excitations greater than 0.058369
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.330381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740028675 7.4559973016
2 0.3252079801 8.8493592958
3 0.3304269666 8.9913751416
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.012697112206055
@@ 1 2 -106.961491999540399
@@ 1 3 -106.956273013080235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5190 %
Double Excitation Contribution (+/-): 1.2266 % / 2.2545 %
||T1||/||T2|| : 5.2656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.789886 |
| 1 1 | 2 2 | 58 | | -0.231419 |
| 1 1 | 3 2 | 59 | | 0.441280 |
| 1 1 | 6 2 | 62 | | 0.199156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007708 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008867 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008760 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010663 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009359 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011509 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012262 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021458 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012461 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024348 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017481 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010742 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007659 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020206 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023255 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012115 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011336 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011606 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012906 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009483 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011474 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012697 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007514 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016698 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018227 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.025248 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027765 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.030353 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.033518 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025293 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028034 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028720 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033343 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.008064 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008599 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009689 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011122 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015104 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017567 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008269 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009241 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012128 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007678 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.008041 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009518 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007521 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007920 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009599 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008880 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009931 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013735 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015461 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016040 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.018013 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014364 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.016123 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015536 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018247 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008510 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009917 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007636 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007857 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016698 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018227 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.025248 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027765 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.030353 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.033518 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025293 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028034 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028720 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033343 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.008064 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008599 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009689 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011122 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015104 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017567 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008269 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009241 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012128 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007678 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.008041 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009518 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007521 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007920 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009599 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008880 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009931 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013735 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015461 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016040 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.018013 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014364 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.016123 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015536 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018247 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008510 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009917 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007636 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.007463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5959 %
Double Excitation Contribution (+/-): 1.0173 % / 1.3868 %
||T1||/||T2|| : 6.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.512141 |
| 2 2 | 2 1 | 114 | | 0.383754 |
| 2 2 | 3 1 | 115 | | -0.201369 |
| 3 3 | 1 1 | 144 | | 0.512141 |
| 3 3 | 2 1 | 145 | | 0.383754 |
| 3 3 | 3 1 | 146 | | -0.201369 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006205 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006611 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006659 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010770 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011100 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007233 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006756 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006254 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006524 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.011930 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012903 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008052 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008741 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007552 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008396 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008729 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009683 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006713 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007291 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009926 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011214 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006994 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007865 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006205 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006611 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006659 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010770 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011100 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007233 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006756 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006254 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006524 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.011930 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012903 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008052 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008741 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007552 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008396 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008729 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009683 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006713 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007291 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009926 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011214 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006994 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007865 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009443 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019021 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015420 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022891 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010237 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013396 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006655 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008046 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010363 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009026 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015841 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006589 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009797 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006217 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006607 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020075 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021994 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008502 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021597 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016869 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016979 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013372 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018164 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019151 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007030 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008178 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009191 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010559 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006336 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021994 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008502 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021722 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.017223 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.009085 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015140 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007819 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013357 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013103 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006940 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007691 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021597 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016869 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.017223 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.009085 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011789 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008427 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006975 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016979 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013372 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015140 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007819 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008427 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009105 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018164 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019151 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013357 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013103 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006975 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007030 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008178 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009191 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010559 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006940 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007691 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006336 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009443 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019021 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015420 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022891 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010237 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013396 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006655 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008046 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010363 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009026 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015841 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006589 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009797 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006217 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.006202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4221 %
Double Excitation Contribution (+/-): 0.6248 % / 1.9531 %
||T1||/||T2|| : 6.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.532774 |
| 2 2 | 2 1 | 114 | | -0.377516 |
| 3 3 | 1 1 | 144 | | 0.532774 |
| 3 3 | 2 1 | 145 | | 0.377516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006524 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006680 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007142 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010921 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012073 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006607 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007309 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006850 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.012225 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.013631 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007661 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008849 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007838 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.008897 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008960 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010185 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006427 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007340 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010206 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011767 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006704 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007859 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006524 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006680 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007142 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010921 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012073 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006607 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007309 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006850 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012225 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013631 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007661 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008849 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007838 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008897 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008960 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010185 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006427 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007340 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010206 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011767 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006704 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007859 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010307 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020404 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016440 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024162 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.010737 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014053 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006968 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008416 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010767 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009252 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.016015 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006556 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009802 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.022266 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008670 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024250 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016750 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024162 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013021 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019229 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018033 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021361 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.007329 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008575 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009423 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011326 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008670 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024250 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.023240 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008678 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.018421 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007402 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016241 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011841 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014905 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006625 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008070 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016750 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.024162 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008678 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.018421 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.011987 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008760 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007173 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013021 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019229 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007402 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016241 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008760 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009408 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018033 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021361 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011841 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014905 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007173 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007329 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008575 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009423 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011326 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006625 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008070 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010307 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020404 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016440 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024162 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010737 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014053 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006968 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008416 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010767 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009252 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016015 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006556 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.006422
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= 0.330427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274003 7.456013
2 0.325208 8.849370
3 0.330427 8.991386
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.956272614728732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5190 %
Double Excitation Contribution (+/-): 1.2266 % / 2.2545 %
||T1||/||T2|| : 5.2656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.789886 |
| 1 1 | 2 2 | 58 | | -0.231419 |
| 1 1 | 3 2 | 59 | | 0.441280 |
| 1 1 | 6 2 | 62 | | 0.199156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007708 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008867 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008760 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010663 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009359 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011509 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012262 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021458 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012461 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024348 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017481 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010742 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007659 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020206 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023255 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012115 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011336 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011606 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012906 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009483 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011474 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012697 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007514 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016698 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018227 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.025248 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027765 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.030353 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.033518 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025293 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028034 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028720 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033343 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.008064 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008599 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009689 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011122 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015104 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017567 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008269 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009241 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012128 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007678 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.008041 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009518 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007521 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007920 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009599 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008880 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009931 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013735 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015461 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016040 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.018013 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014364 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.016123 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015536 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018247 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008510 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009917 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007636 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007857 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016698 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018227 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.025248 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027765 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.030353 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.033518 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025293 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028034 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028720 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033343 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.008064 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008599 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009689 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011122 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015104 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017567 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008269 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009241 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012128 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007678 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.008041 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009518 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007521 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007920 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009599 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008880 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009931 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013735 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015461 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016040 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.018013 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014364 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.016123 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015536 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018247 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008510 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009917 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007636 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.007463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5959 %
Double Excitation Contribution (+/-): 1.0173 % / 1.3868 %
||T1||/||T2|| : 6.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.512141 |
| 2 2 | 2 1 | 114 | | 0.383754 |
| 2 2 | 3 1 | 115 | | -0.201369 |
| 3 3 | 1 1 | 144 | | 0.512141 |
| 3 3 | 2 1 | 145 | | 0.383754 |
| 3 3 | 3 1 | 146 | | -0.201369 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006205 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006611 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006659 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010770 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011100 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007233 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006756 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006254 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006524 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.011930 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012903 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008052 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008741 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007552 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008396 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008729 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009683 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006713 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007291 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009926 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011214 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006994 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007865 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006205 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006611 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006659 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010770 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011100 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007233 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006756 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006254 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006524 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.011930 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012903 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008052 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008741 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007552 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008396 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008729 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009683 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006713 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007291 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009926 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011214 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006994 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007865 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009443 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019021 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015420 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022891 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010237 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013396 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006655 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008046 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010363 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009026 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015841 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006589 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009797 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006217 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006607 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020075 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021994 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008502 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021597 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016869 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016979 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013372 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018164 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019151 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007030 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008178 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009191 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010559 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006336 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021994 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008502 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021722 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.017223 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.009085 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015140 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007819 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013357 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013103 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006940 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007691 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021597 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016869 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.017223 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.009085 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011789 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008427 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006975 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016979 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013372 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015140 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007819 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008427 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009105 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018164 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019151 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013357 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013103 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006975 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007030 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008178 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009191 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010559 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006940 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007691 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006336 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009443 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019021 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015420 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022891 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010237 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013396 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006655 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008046 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010363 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009026 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015841 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006589 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009797 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006217 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.006202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4221 %
Double Excitation Contribution (+/-): 0.6248 % / 1.9531 %
||T1||/||T2|| : 6.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.532774 |
| 2 2 | 2 1 | 114 | | -0.377516 |
| 3 3 | 1 1 | 144 | | 0.532774 |
| 3 3 | 2 1 | 145 | | 0.377516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006524 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006680 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007142 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010921 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012073 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006607 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007309 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006850 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.012225 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.013631 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007661 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008849 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007838 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.008897 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008960 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010185 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006427 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007340 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010206 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011767 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006704 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007859 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006524 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006680 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007142 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010921 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012073 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006607 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007309 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006850 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012225 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013631 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007661 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008849 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007838 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008897 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008960 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010185 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006427 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007340 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010206 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011767 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006704 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007859 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010307 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020404 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016440 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024162 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.010737 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014053 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006968 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008416 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010767 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009252 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.016015 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006556 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009802 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.022266 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008670 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024250 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016750 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024162 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013021 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019229 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018033 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021361 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.007329 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008575 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009423 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011326 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008670 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024250 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.023240 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008678 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.018421 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007402 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016241 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011841 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014905 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006625 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008070 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016750 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.024162 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008678 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.018421 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.011987 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008760 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007173 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013021 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019229 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007402 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016241 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008760 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009408 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018033 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021361 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011841 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014905 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007173 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007329 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008575 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009423 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011326 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006625 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008070 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010307 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020404 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016440 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024162 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010737 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014053 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006968 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008416 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010767 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009252 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016015 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006556 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.006422
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= 0.325208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274023 7.456534
2 0.325209 8.849389
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.961490890200324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5275 %
Double Excitation Contribution (+/-): 1.2231 % / 2.2494 %
||T1||/||T2|| : 5.2723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.789935 |
| 1 1 | 2 2 | 58 | | -0.231405 |
| 1 1 | 3 2 | 59 | | 0.441289 |
| 1 1 | 6 2 | 62 | | 0.199162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007703 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008859 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008754 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010657 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009354 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011506 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012241 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021418 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012442 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024322 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017463 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010731 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007655 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020192 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023244 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012109 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011336 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011589 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012893 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009473 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011467 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012692 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007511 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016657 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018183 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.025193 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027707 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.030296 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.033460 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025251 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027991 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028690 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033311 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.008055 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008592 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009683 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011115 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015096 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017559 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008267 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009240 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012126 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007664 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.008027 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009502 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007509 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007912 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009589 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008861 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009910 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013708 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015432 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016014 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017985 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014342 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.016100 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015521 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018231 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008505 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009912 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007626 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007851 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016657 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018183 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.025193 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027707 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.030296 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.033460 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025251 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027991 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028690 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033311 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.008055 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008592 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009683 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011115 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015096 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017559 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008267 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009240 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012126 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007664 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.008027 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009502 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007509 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007912 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009589 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008861 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009910 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013708 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015432 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016014 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017985 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014342 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.016100 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015521 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018231 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008505 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009912 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007626 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.007454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5998 %
Double Excitation Contribution (+/-): 1.0152 % / 1.3850 %
||T1||/||T2|| : 6.3768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.512167 |
| 2 2 | 2 1 | 114 | | 0.383756 |
| 2 2 | 3 1 | 115 | | -0.201366 |
| 3 3 | 1 1 | 144 | | 0.512167 |
| 3 3 | 2 1 | 145 | | 0.383756 |
| 3 3 | 3 1 | 146 | | -0.201366 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006205 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006599 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006649 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010751 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011083 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007224 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006748 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006245 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006515 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.011916 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012890 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008045 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008734 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007544 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008389 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008723 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009677 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006710 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007288 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009922 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011209 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006991 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007864 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006205 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006599 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006649 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010751 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011083 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007224 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006748 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006245 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006515 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.011916 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012890 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008045 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008734 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007544 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008389 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008723 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009677 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006710 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007288 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009922 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011209 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006991 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007864 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009429 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018994 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015403 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022878 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010233 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013392 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006653 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008045 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010352 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009019 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015832 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006587 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009795 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006216 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006604 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020035 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021957 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008487 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021564 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016843 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016959 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013356 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018149 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019137 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007026 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008174 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009188 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010556 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006336 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021957 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008487 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021692 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.017204 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.009073 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015125 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007811 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013349 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013095 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006938 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007689 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021564 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016843 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.017204 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.009073 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011780 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008421 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006972 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016959 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013356 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015125 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007811 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008421 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009097 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018149 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019137 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013349 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013095 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006972 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007026 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008174 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009188 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010556 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006938 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007689 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006336 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009429 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018994 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015403 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022878 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010233 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013392 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006653 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008045 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010352 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009019 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015832 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006587 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009795 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006216 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006197
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274123 7.459256
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274124 7.459288
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.012576168092295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6105 %
Double Excitation Contribution (+/-): 1.1863 % / 2.2032 %
||T1||/||T2|| : 5.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.790173 |
| 1 1 | 2 2 | 58 | | -0.231615 |
| 1 1 | 3 2 | 59 | | 0.441424 |
| 1 1 | 6 2 | 62 | | 0.199235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007684 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008811 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008717 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010632 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009338 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011519 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012044 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021102 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012297 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024084 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017330 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010662 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007624 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020100 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023185 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012092 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011367 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011419 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012773 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009403 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011417 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012660 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007497 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016192 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017756 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024579 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027144 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.029687 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.032881 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024793 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027568 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028378 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033007 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007956 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008503 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009651 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011087 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015025 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017493 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008256 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009237 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012122 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007518 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.007875 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009359 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007403 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007836 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009517 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008616 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009687 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013386 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015140 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015696 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017684 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014100 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.015881 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015357 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018071 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008465 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009875 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007544 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007790 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016192 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017756 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024579 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027144 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.029687 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.032881 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024793 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027568 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028378 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033007 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007956 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008503 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009651 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011087 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015025 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017493 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008256 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009237 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012122 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007518 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.007875 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009359 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007403 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007836 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009517 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008616 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009687 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013386 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015140 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015696 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017684 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014100 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.015881 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015357 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018071 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008465 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009875 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007544 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.007364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.350612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690770219 7.3219582255
2 0.3413625660 9.2889479396
3 0.3495759721 9.5124460884
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.017622957763450
@@ 2 2 -106.945337413636906
@@ 2 3 -106.937124007545279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4979 %
Double Excitation Contribution : 8.5021 %
||T1||/||T2|| : 3.2805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.779567 |
| 1 2 | 2 1 | 64 | | -0.224864 |
| 1 2 | 3 1 | 65 | | 0.423644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.058439 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.071880 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.060941 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.074062 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063476 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7631 %
Double Excitation Contribution : 8.2369 %
||T1||/||T2|| : 3.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745694 |
| 2 1 | 2 2 | 33 | | 0.513734 |
| 2 1 | 3 2 | 34 | | -0.224256 |
| 2 1 | 4 2 | 35 | | -0.193631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063424 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062898 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062415 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191586
Printed all double excitations greater than 0.057400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9933 %
Double Excitation Contribution : 8.0067 %
||T1||/||T2|| : 3.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.197200 |
| 1 2 | 2 1 | 64 | | 0.788038 |
| 1 2 | 3 1 | 65 | | 0.205506 |
| 1 2 | 4 1 | 66 | | 0.340488 |
| 1 2 | 7 1 | 69 | | -0.271482 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.072989 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.074222 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.063455 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
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= 0.349576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269080 7.322030
2 0.341361 9.288897
3 0.349574 9.512393
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.937125946301194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5008 %
Double Excitation Contribution : 8.4992 %
||T1||/||T2|| : 3.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.779579 |
| 1 2 | 2 1 | 64 | | -0.224871 |
| 1 2 | 3 1 | 65 | | 0.423659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.058419 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.071859 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.060927 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.074051 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063456 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191312
Printed all double excitations greater than 0.058307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7631 %
Double Excitation Contribution : 8.2369 %
||T1||/||T2|| : 3.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745694 |
| 2 1 | 2 2 | 33 | | 0.513734 |
| 2 1 | 3 2 | 34 | | -0.224256 |
| 2 1 | 4 2 | 35 | | -0.193631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063424 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062898 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062415 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191586
Printed all double excitations greater than 0.057400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9933 %
Double Excitation Contribution : 8.0067 %
||T1||/||T2|| : 3.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.197204 |
| 1 2 | 2 1 | 64 | | 0.788036 |
| 1 2 | 3 1 | 65 | | 0.205509 |
| 1 2 | 4 1 | 66 | | 0.340488 |
| 1 2 | 7 1 | 69 | | -0.271482 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.072989 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.074222 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.063456 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
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= 0.341361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269087 7.322231
2 0.341375 9.289289
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.945324881784003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5249 %
Double Excitation Contribution : 8.4751 %
||T1||/||T2|| : 3.2862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.779684 |
| 1 2 | 2 1 | 64 | | -0.224906 |
| 1 2 | 3 1 | 65 | | 0.423721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.058283 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.071712 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.060823 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.073977 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063289 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.191337
Printed all double excitations greater than 0.058224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7899 %
Double Excitation Contribution : 8.2101 %
||T1||/||T2|| : 3.3437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745841 |
| 2 1 | 2 2 | 33 | | 0.513782 |
| 2 1 | 3 2 | 34 | | -0.224291 |
| 2 1 | 4 2 | 35 | | -0.193603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063244 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062808 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062231 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057306
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269161 7.324234
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.017539338253016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7245 %
Double Excitation Contribution : 8.2755 %
||T1||/||T2|| : 3.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.780579 |
| 1 2 | 2 1 | 64 | | -0.225180 |
| 1 2 | 3 1 | 65 | | 0.424122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.070515 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059963 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.073358 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.061918 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.061384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191546
Printed all double excitations greater than 0.057534
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.347355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2672186281 7.2713887585
2 0.3396194485 9.2415152983
3 0.3468269660 9.4376418252
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.019481351541089
@@ 2 2 -106.947080531183303
@@ 2 3 -106.939873013720131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0073 %
Double Excitation Contribution (+/-): 0.8528 % / 2.1399 %
||T1||/||T2|| : 5.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.791021 |
| 1 2 | 2 1 | 64 | | -0.244617 |
| 1 2 | 3 1 | 65 | | 0.433428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.035572 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.037017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9415 %
Double Excitation Contribution (+/-): 0.9802 % / 2.0784 %
||T1||/||T2|| : 5.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.753355 |
| 2 1 | 2 2 | 33 | | 0.534303 |
| 2 1 | 3 2 | 34 | | -0.240062 |
| 2 1 | 4 2 | 35 | | -0.210907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015890 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013078 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024517 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.025320 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031273 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.019530 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024661 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027063 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031439 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.010326 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011524 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014078 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016293 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007628 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008732 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011268 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015779 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016691 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023460 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025038 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028940 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031452 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022724 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024776 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027223 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031289 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010321 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011546 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013985 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016221 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007590 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008479 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011162 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009753 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016406 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.013396 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020284 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011030 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017728 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017962 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021293 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009967 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011506 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007009 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007089 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012357 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020442 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011113 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.023534 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.016701 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.009032 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008166 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018636 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.022285 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010393 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007598 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008186 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010436 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011182 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016056 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017263 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.018804 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020725 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016388 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017833 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018283 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021191 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009840 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011396 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008046 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007498 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008576 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010332 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007198 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008219 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007220 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.006995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1653 %
Double Excitation Contribution (+/-): 0.8046 % / 2.0301 %
||T1||/||T2|| : 5.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.240212 |
| 1 2 | 2 1 | 64 | | 0.782363 |
| 1 2 | 3 1 | 65 | | 0.205344 |
| 1 2 | 4 1 | 66 | | 0.363814 |
| 1 2 | 7 1 | 69 | | -0.300235 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034420 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033673
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= 0.346827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267213 7.271238
2 0.339614 9.241361
3 0.346822 9.437501
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.939878198268985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0073 %
Double Excitation Contribution (+/-): 0.8528 % / 2.1399 %
||T1||/||T2|| : 5.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.791022 |
| 1 2 | 2 1 | 64 | | -0.244614 |
| 1 2 | 3 1 | 65 | | 0.433429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.035572 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.037017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9415 %
Double Excitation Contribution (+/-): 0.9802 % / 2.0784 %
||T1||/||T2|| : 5.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.753356 |
| 2 1 | 2 2 | 33 | | 0.534303 |
| 2 1 | 3 2 | 34 | | -0.240062 |
| 2 1 | 4 2 | 35 | | -0.210907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015890 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013078 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024517 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.025320 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031273 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.019530 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024661 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027063 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031439 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.010326 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011524 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014078 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016293 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007628 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008732 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011268 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015779 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016691 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023460 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025038 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028940 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031452 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022724 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024776 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027223 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031289 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010321 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011546 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013985 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016221 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007590 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008479 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011162 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009753 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016406 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.013396 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020284 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011030 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017728 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017962 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021293 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009967 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011506 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007009 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007089 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012357 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020442 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011113 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.023534 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.016701 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.009032 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008166 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018636 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.022285 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010393 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007598 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008186 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010436 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011182 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016056 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017263 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.018804 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020725 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016388 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017833 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018283 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021191 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009840 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011396 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008046 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007498 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008576 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010332 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007198 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008219 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007220 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.006995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1653 %
Double Excitation Contribution (+/-): 0.8046 % / 2.0301 %
||T1||/||T2|| : 5.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.240209 |
| 1 2 | 2 1 | 64 | | 0.782364 |
| 1 2 | 3 1 | 65 | | 0.205343 |
| 1 2 | 4 1 | 66 | | 0.363814 |
| 1 2 | 7 1 | 69 | | -0.300235 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034420 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033673
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= 0.339614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267234 7.271803
2 0.339640 9.242065
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.947060335384208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0164 %
Double Excitation Contribution (+/-): 0.8498 % / 2.1338 %
||T1||/||T2|| : 5.7023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.791076 |
| 1 2 | 2 1 | 64 | | -0.244622 |
| 1 2 | 3 1 | 65 | | 0.433447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.035499 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.036978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.9767 % / 2.0724 %
||T1||/||T2|| : 5.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.753433 |
| 2 1 | 2 2 | 33 | | 0.534312 |
| 2 1 | 3 2 | 34 | | -0.240043 |
| 2 1 | 4 2 | 35 | | -0.210863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008543 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008164 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010308 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007179 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008590 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010929 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015837 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013037 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024447 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.025250 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031196 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.019486 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024609 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027023 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031398 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.010317 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011515 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014069 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016283 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007626 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008731 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011265 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015725 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016637 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023390 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024967 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028864 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031375 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022674 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024725 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027184 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031249 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010312 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011538 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013977 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016212 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007589 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008478 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011160 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008024 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013066 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008001 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015487 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011051 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007184 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013247 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015140 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008172 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009725 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016366 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.013363 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020244 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011008 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017696 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017938 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021269 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009961 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011500 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007002 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007083 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012326 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020394 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011090 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.023497 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.016679 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.009021 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008161 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018619 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.022272 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010386 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007596 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008184 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010407 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011154 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016016 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017224 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.018763 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020684 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016357 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017803 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018260 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021169 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009835 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011391 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008045 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007490 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008570 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010330 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007189 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008210 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007215 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.006985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267243 7.272041
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.019457390611748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0983 %
Double Excitation Contribution (+/-): 0.8211 % / 2.0806 %
||T1||/||T2|| : 5.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.791405 |
| 1 2 | 2 1 | 64 | | -0.244783 |
| 1 2 | 3 1 | 65 | | 0.433575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.034874 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034069
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.350612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690770219 7.3219582255
2 0.3413625660 9.2889479396
3 0.3495759721 9.5124460884
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.017622957763450
@@ 3 2 -106.945337413636906
@@ 3 3 -106.937124007545279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4979 %
Double Excitation Contribution : 8.5021 %
||T1||/||T2|| : 3.2805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.779567 |
| 1 3 | 2 1 | 80 | | -0.224864 |
| 1 3 | 3 1 | 81 | | 0.423644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063476 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062177 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.058439 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.071880 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.060941 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.074062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7631 %
Double Excitation Contribution : 8.2369 %
||T1||/||T2|| : 3.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745694 |
| 3 1 | 2 2 | 33 | | 0.513734 |
| 3 1 | 3 2 | 34 | | -0.224256 |
| 3 1 | 4 2 | 35 | | -0.193631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062415 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062017 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063424 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191586
Printed all double excitations greater than 0.057400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9933 %
Double Excitation Contribution : 8.0067 %
||T1||/||T2|| : 3.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.197200 |
| 1 3 | 2 1 | 80 | | 0.788038 |
| 1 3 | 3 1 | 81 | | 0.205506 |
| 1 3 | 4 1 | 82 | | 0.340488 |
| 1 3 | 7 1 | 85 | | -0.271482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.063455 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061839 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.072989 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.074222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
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= 0.349576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269080 7.322030
2 0.341361 9.288897
3 0.349574 9.512393
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.937125946301208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5008 %
Double Excitation Contribution : 8.4992 %
||T1||/||T2|| : 3.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.779579 |
| 1 3 | 2 1 | 80 | | -0.224871 |
| 1 3 | 3 1 | 81 | | 0.423659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063456 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062165 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.058419 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.071859 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.060927 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.074051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191312
Printed all double excitations greater than 0.058307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7631 %
Double Excitation Contribution : 8.2369 %
||T1||/||T2|| : 3.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745694 |
| 3 1 | 2 2 | 33 | | 0.513734 |
| 3 1 | 3 2 | 34 | | -0.224256 |
| 3 1 | 4 2 | 35 | | -0.193631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062415 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062017 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063424 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191586
Printed all double excitations greater than 0.057400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9933 %
Double Excitation Contribution : 8.0067 %
||T1||/||T2|| : 3.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.197204 |
| 1 3 | 2 1 | 80 | | 0.788036 |
| 1 3 | 3 1 | 81 | | 0.205509 |
| 1 3 | 4 1 | 82 | | 0.340488 |
| 1 3 | 7 1 | 85 | | -0.271482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.063456 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061840 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.072989 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.074222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
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= 0.341361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269087 7.322231
2 0.341375 9.289289
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.945324881784003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5249 %
Double Excitation Contribution : 8.4751 %
||T1||/||T2|| : 3.2862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.779684 |
| 1 3 | 2 1 | 80 | | -0.224906 |
| 1 3 | 3 1 | 81 | | 0.423721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063289 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062083 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.058283 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.071712 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.060823 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.073977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.191337
Printed all double excitations greater than 0.058224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7899 %
Double Excitation Contribution : 8.2101 %
||T1||/||T2|| : 3.3437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745841 |
| 3 1 | 2 2 | 33 | | 0.513782 |
| 3 1 | 3 2 | 34 | | -0.224291 |
| 3 1 | 4 2 | 35 | | -0.193603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062231 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061926 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063244 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057306
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269161 7.324234
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.017539338253016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7245 %
Double Excitation Contribution : 8.2755 %
||T1||/||T2|| : 3.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.780579 |
| 1 3 | 2 1 | 80 | | -0.225180 |
| 1 3 | 3 1 | 81 | | 0.424122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.061918 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.061384 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.070515 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059963 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.073358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191546
Printed all double excitations greater than 0.057534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.347355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2672186281 7.2713887585
2 0.3396194485 9.2415152983
3 0.3468269660 9.4376418252
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.019481351541089
@@ 3 2 -106.947080531183303
@@ 3 3 -106.939873013720131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0073 %
Double Excitation Contribution (+/-): 0.8528 % / 2.1399 %
||T1||/||T2|| : 5.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.791021 |
| 1 3 | 2 1 | 80 | | -0.244617 |
| 1 3 | 3 1 | 81 | | 0.433428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.035572 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.037017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9415 %
Double Excitation Contribution (+/-): 0.9802 % / 2.0784 %
||T1||/||T2|| : 5.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.753355 |
| 3 1 | 2 2 | 33 | | 0.534303 |
| 3 1 | 3 2 | 34 | | -0.240062 |
| 3 1 | 4 2 | 35 | | -0.210907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016691 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025038 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031452 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024776 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031289 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011546 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016221 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007590 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011162 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015890 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013078 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024517 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.025320 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031273 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019530 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024661 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027063 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031439 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010326 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011524 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014078 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016293 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007628 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008732 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011268 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011182 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017263 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020725 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017833 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021191 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011396 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007089 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007009 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008046 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012357 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020442 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011113 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.023534 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.016701 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.009032 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008166 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018636 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.022285 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010393 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010332 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007598 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009753 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016406 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.013396 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020284 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011030 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017728 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017962 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021293 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009967 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011506 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008186 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008219 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008564 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007498 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008576 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027223 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.010321 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013985 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008479 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010436 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016056 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.018804 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016388 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018283 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009840 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015779 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023460 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028940 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022724 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007198 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.006995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1653 %
Double Excitation Contribution (+/-): 0.8046 % / 2.0301 %
||T1||/||T2|| : 5.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.240212 |
| 1 3 | 2 1 | 80 | | 0.782363 |
| 1 3 | 3 1 | 81 | | 0.205344 |
| 1 3 | 4 1 | 82 | | 0.363814 |
| 1 3 | 7 1 | 85 | | -0.300235 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034420 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033673
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= 0.346827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267213 7.271238
2 0.339614 9.241361
3 0.346822 9.437501
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.939878198268971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0073 %
Double Excitation Contribution (+/-): 0.8528 % / 2.1399 %
||T1||/||T2|| : 5.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.791022 |
| 1 3 | 2 1 | 80 | | -0.244614 |
| 1 3 | 3 1 | 81 | | 0.433429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.035572 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.037017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9415 %
Double Excitation Contribution (+/-): 0.9802 % / 2.0784 %
||T1||/||T2|| : 5.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.753356 |
| 3 1 | 2 2 | 33 | | 0.534303 |
| 3 1 | 3 2 | 34 | | -0.240062 |
| 3 1 | 4 2 | 35 | | -0.210907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016691 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025038 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031452 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024776 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031289 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011546 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016221 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007590 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011162 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015890 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013078 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024517 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.025320 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031273 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019530 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024661 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027063 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031439 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010326 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011524 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014078 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016293 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007628 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008732 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011268 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011182 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017263 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020725 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017833 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021191 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011396 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007089 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007009 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008046 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012357 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020442 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011113 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.023534 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.016701 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.009032 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008166 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018636 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.022285 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010393 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010332 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007598 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009753 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016406 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.013396 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020284 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011030 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017728 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017962 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021293 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009967 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011506 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008186 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008219 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008564 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007498 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008576 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027223 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.010321 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013985 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008479 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010436 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016056 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.018804 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016388 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018283 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009840 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015779 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023460 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028940 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022724 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007198 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.006995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1653 %
Double Excitation Contribution (+/-): 0.8046 % / 2.0301 %
||T1||/||T2|| : 5.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.240209 |
| 1 3 | 2 1 | 80 | | 0.782364 |
| 1 3 | 3 1 | 81 | | 0.205343 |
| 1 3 | 4 1 | 82 | | 0.363814 |
| 1 3 | 7 1 | 85 | | -0.300235 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034420 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033673
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= 0.339614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267234 7.271803
2 0.339640 9.242065
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.947060335384222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0164 %
Double Excitation Contribution (+/-): 0.8498 % / 2.1338 %
||T1||/||T2|| : 5.7023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.791076 |
| 1 3 | 2 1 | 80 | | -0.244622 |
| 1 3 | 3 1 | 81 | | 0.433447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.035499 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.036978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.9767 % / 2.0724 %
||T1||/||T2|| : 5.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.753433 |
| 3 1 | 2 2 | 33 | | 0.534312 |
| 3 1 | 3 2 | 34 | | -0.240043 |
| 3 1 | 4 2 | 35 | | -0.210863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008543 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008164 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010308 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007179 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008590 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010929 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016637 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024967 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031375 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024725 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031249 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011538 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016212 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007589 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011160 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015837 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013037 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024447 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.025250 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031196 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019486 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024609 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027023 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031398 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010317 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011515 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014069 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016283 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007626 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008731 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011265 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008024 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013066 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008001 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015487 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011051 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007184 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013247 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015140 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008172 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011154 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017224 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020684 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017803 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021169 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011391 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007083 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007002 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008045 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012326 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020394 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011090 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.023497 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.016679 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.009021 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008161 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018619 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.022272 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010386 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010330 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007596 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009725 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016366 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.013363 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020244 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011008 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017696 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017938 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021269 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009961 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011500 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008184 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008210 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008559 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007490 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008570 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027184 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.010312 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013977 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008478 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010407 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016016 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.018763 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016357 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018260 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009835 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015725 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023390 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028864 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022674 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007189 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.006985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267243 7.272041
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.019457390611748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0983 %
Double Excitation Contribution (+/-): 0.8211 % / 2.0806 %
||T1||/||T2|| : 5.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.791405 |
| 1 3 | 2 1 | 80 | | -0.244783 |
| 1 3 | 3 1 | 81 | | 0.433575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.034874 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034069
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.406821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3331020689 9.0641683767
2 0.3344807760 9.1016849063
3 0.4056574644 11.0385011208
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.953597910831334
@@ 4 2 -106.952219203693843
@@ 4 3 -106.881042515307684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8385 %
Double Excitation Contribution : 8.1615 %
||T1||/||T2|| : 3.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.530021 |
| 2 3 | 2 1 | 65 | | 0.361301 |
| 3 2 | 1 1 | 33 | | 0.530021 |
| 3 2 | 2 1 | 34 | | 0.361301 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023550 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.017184 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025910 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031575 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027107 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013457 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013739 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012681 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012475 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012980 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025170 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.038028 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048501 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038985 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049775 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012310 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021468 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028279 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013886 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016566 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012707 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032846 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012634 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019163 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011514 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017069 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024656 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028422 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024773 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012391 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011981 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014629 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024728 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013889 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027632 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017976 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020440 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024192 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035445 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043902 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034729 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042578 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017224 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022695 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013402 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014447 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017186 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014145 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015093 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028090 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015574 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014629 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024728 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013889 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027632 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025170 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.038028 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.048501 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038985 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049775 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012310 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021468 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028279 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013886 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016566 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012707 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014447 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.017186 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014145 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015093 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025910 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031575 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027107 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032846 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012634 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019163 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011514 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017976 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020440 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023550 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017069 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012391 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011981 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012681 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012475 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012980 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024192 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035445 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043902 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034729 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042578 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017224 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022695 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013402 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024656 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.028422 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024773 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028090 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015574 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017184 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013457 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.011427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0330 %
Double Excitation Contribution : 7.9670 %
||T1||/||T2|| : 3.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.532856 |
| 2 3 | 2 1 | 65 | | -0.359600 |
| 3 2 | 1 1 | 33 | | 0.532855 |
| 3 2 | 2 1 | 34 | | 0.359600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011429 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023660 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014948 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024280 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030461 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026358 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011885 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012927 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012738 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012526 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013033 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024246 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037416 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048265 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038797 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049798 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012275 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021550 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028311 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013901 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016578 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012736 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032255 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012495 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018887 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011344 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016817 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024280 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028156 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024483 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011885 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011745 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014690 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024862 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013953 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027772 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018073 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020535 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024246 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035547 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044088 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034876 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042821 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017368 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022834 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013495 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014356 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017075 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014061 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014997 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027959 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015517 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014690 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.024862 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013953 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027772 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024246 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037416 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.048265 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038797 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049798 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012275 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021550 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028311 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013901 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016578 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012736 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014356 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.017075 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014061 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014997 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024280 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030461 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026358 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032255 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012495 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018887 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011344 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018073 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020535 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023660 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016817 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011885 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011745 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011429 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012738 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012526 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013033 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.024246 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035547 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.044088 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034876 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042821 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017368 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022834 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013495 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024280 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028156 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024483 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027959 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015517 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014948 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011885 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191868
Printed all double excitations greater than 0.011290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8036 %
Double Excitation Contribution : 8.1964 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.398148 |
| 2 3 | 2 1 | 65 | | 0.507502 |
| 2 3 | 4 1 | 67 | | -0.197030 |
| 3 2 | 1 1 | 33 | | -0.398184 |
| 3 2 | 2 1 | 34 | | 0.507548 |
| 3 2 | 4 1 | 36 | | -0.197048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018626 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.011928 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012005 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012389 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.022162 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036556 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.044997 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.037614 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.015642 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.015403 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016975 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015113 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.013502 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019466 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028040 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037850 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028448 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038345 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018021 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021381 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012270 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046940 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012452 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019674 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.027083 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013371 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015958 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011962 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019723 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034653 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.040126 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.033924 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.014675 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014429 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011760 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.020985 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022307 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014644 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015222 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.018788 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025051 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.034438 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024433 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032683 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.015135 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016950 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013401 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.022319 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013478 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.025598 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016638 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019765 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022216 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039929 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.015380 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021816 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012960 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014929 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011759 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020984 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022305 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.019464 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028037 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037847 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028445 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038341 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018020 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021379 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012269 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013400 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.022317 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013476 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.025596 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016637 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019763 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022214 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036553 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.044993 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.037611 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046936 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012451 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019672 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.027081 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013370 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015957 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011961 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014643 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015221 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018625 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.011927 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012004 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019721 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015112 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.013501 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.014674 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014428 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018786 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025049 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.034435 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024431 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032680 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015134 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016949 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012388 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034650 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.040122 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.033921 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039925 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015379 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021814 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012959 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.022160 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014928 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.015641 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.015402 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.011452
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= 0.405657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333101 9.064136
2 0.334479 9.101649
3 0.405656 11.038449
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.881044436407194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8385 %
Double Excitation Contribution : 8.1615 %
||T1||/||T2|| : 3.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.530023 |
| 2 3 | 2 1 | 65 | | 0.361299 |
| 3 2 | 1 1 | 33 | | 0.530023 |
| 3 2 | 2 1 | 34 | | 0.361299 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023550 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.017184 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025910 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031575 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027107 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013457 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013739 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012681 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012475 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012980 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025170 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.038028 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048501 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038985 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049775 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012310 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021468 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028279 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013886 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016566 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012707 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032846 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012634 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019163 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011514 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017069 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024656 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028422 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024773 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012391 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011981 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014629 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024728 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013889 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027632 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017976 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020440 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024192 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035445 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043902 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034729 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042578 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017225 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022696 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013402 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014447 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017186 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014145 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015093 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028090 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015574 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014629 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024728 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013889 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027632 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025170 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.038028 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.048501 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038985 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049775 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012310 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021468 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028279 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013886 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016566 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012707 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014447 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.017186 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014145 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015093 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025910 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031575 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027107 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032846 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012634 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019163 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011514 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017976 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020440 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023550 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017069 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012391 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011981 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012681 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012475 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012980 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024192 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035445 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043902 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034729 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042578 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017225 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022696 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013402 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024656 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.028422 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024773 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028090 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015574 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017184 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013457 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.011427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0330 %
Double Excitation Contribution : 7.9670 %
||T1||/||T2|| : 3.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.532856 |
| 2 3 | 2 1 | 65 | | -0.359600 |
| 3 2 | 1 1 | 33 | | 0.532855 |
| 3 2 | 2 1 | 34 | | 0.359600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011429 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023660 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014948 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024280 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030461 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026358 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011885 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012927 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012738 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012526 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013033 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024246 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037416 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048265 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038797 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049798 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012275 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021550 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028311 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013901 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016578 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012736 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032255 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012495 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018887 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011344 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016817 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024280 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028156 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024483 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011885 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011745 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014690 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024862 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013953 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027772 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018073 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020535 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024246 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035547 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044088 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034876 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042821 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017368 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022834 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013495 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014356 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017075 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014061 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014997 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027959 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015517 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014690 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.024862 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013953 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027772 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024246 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037416 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.048265 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038797 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049798 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012275 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021550 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028311 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013901 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016578 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012736 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014356 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.017075 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014061 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014997 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024280 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030461 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026358 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032255 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012495 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018887 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011344 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018073 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020535 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023660 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016817 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011885 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011745 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011429 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012738 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012526 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013033 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.024246 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035547 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.044088 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034876 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042821 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017368 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022834 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013495 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024280 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028156 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024483 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027959 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015517 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014948 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011885 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191868
Printed all double excitations greater than 0.011290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8036 %
Double Excitation Contribution : 8.1964 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.398145 |
| 2 3 | 2 1 | 65 | | 0.507504 |
| 2 3 | 4 1 | 67 | | -0.197031 |
| 3 2 | 1 1 | 33 | | -0.398180 |
| 3 2 | 2 1 | 34 | | 0.507550 |
| 3 2 | 4 1 | 36 | | -0.197048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018626 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.011928 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012005 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012389 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.022162 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036556 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.044997 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.037615 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.015642 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.015403 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016975 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015113 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.013503 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019466 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028040 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037850 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028447 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038345 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018021 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021381 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012270 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046941 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012452 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019674 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.027083 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013371 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015958 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011962 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019723 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034653 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.040126 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.033924 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.014675 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014429 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011759 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.020985 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022307 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014644 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015222 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.018788 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025051 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.034438 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024433 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032683 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.015135 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016950 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013401 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.022319 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013478 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.025598 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016638 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019765 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022216 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039929 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.015380 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021816 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012960 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014929 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011758 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020983 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022305 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.019464 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028037 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037846 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028445 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038341 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018020 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021379 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012269 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013400 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.022317 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013477 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.025596 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016637 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019763 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022214 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036553 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.044993 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.037611 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046936 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012451 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019673 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.027081 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013370 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015957 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011961 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014643 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015221 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018624 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.011927 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012004 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019721 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015112 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.013501 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.014674 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014428 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018786 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025049 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.034435 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024431 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032680 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015134 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016949 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012388 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034650 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.040123 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.033921 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039925 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015379 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021814 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012959 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.022160 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014928 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.015641 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.015402 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.011452
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= 0.334479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333126 9.064822
2 0.334496 9.102101
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.952203917549795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0124 %
Double Excitation Contribution : 7.9876 %
||T1||/||T2|| : 3.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.530663 |
| 2 3 | 2 1 | 65 | | 0.361544 |
| 3 2 | 1 1 | 33 | | 0.530663 |
| 3 2 | 2 1 | 34 | | 0.361544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011311 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023460 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016926 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025522 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031134 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026787 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013345 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013670 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012649 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012453 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013007 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024655 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037307 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047721 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038425 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049370 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012195 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021397 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028192 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013873 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016575 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012750 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032602 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012595 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019103 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011510 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016777 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024225 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027937 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024425 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012278 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011913 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014274 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024187 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013655 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027227 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017777 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020302 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023601 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034624 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043027 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034101 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042127 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017153 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022602 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013407 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014146 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016953 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014055 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015035 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027825 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015511 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014274 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024187 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013655 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027227 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024655 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037307 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047721 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038425 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049370 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012195 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021397 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028192 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013873 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016575 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012750 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014146 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016953 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014055 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015035 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025521 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031134 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026787 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032602 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012595 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019103 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011510 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017777 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020302 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023460 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016777 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012278 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011913 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011311 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012649 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012453 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013007 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023601 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034624 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043027 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034101 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042127 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017153 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022602 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013407 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024225 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.027937 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024425 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027825 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015511 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016926 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013345 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.011305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2114 %
Double Excitation Contribution : 7.7886 %
||T1||/||T2|| : 3.4408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.533505 |
| 2 3 | 2 1 | 65 | | -0.359832 |
| 3 2 | 1 1 | 33 | | 0.533505 |
| 3 2 | 2 1 | 34 | | 0.359832 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011214 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011214 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011214 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011214 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011354 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023572 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014580 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023831 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030003 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026022 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011768 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012867 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012705 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012503 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013061 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023641 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036640 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047466 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038222 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049387 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012157 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021478 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028224 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013889 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016588 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012781 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032009 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012458 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018825 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011339 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016514 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023831 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027659 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024124 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011768 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011681 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014337 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024322 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013719 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027368 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017874 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020398 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023641 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034706 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043197 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034236 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042362 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017295 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022739 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013501 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014059 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016846 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013973 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014940 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027689 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015451 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014337 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.024322 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013719 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027368 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023641 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036640 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.047466 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038222 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049387 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012157 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021478 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028224 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013889 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016588 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012781 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014059 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.016846 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013973 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014940 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023831 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030003 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026022 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032009 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012458 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018825 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011339 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.017874 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020398 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023572 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016514 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011768 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011681 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011354 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012705 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012503 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013061 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023641 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034706 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.043197 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034236 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042362 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017295 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022739 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013501 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023831 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.027659 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024124 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027689 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015451 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014580 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011768 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.192053
Printed all double excitations greater than 0.011163
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333131 9.064953
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.953569074841681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0163 %
Double Excitation Contribution : 7.9837 %
||T1||/||T2|| : 3.3949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.530656 |
| 2 3 | 2 1 | 65 | | 0.361559 |
| 3 2 | 1 1 | 33 | | 0.530656 |
| 3 2 | 2 1 | 34 | | 0.361559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011309 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023456 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016923 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025516 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031124 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026781 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013344 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013670 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012645 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012450 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013003 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024648 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037294 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047705 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038413 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049359 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012192 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021392 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028188 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013871 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016573 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012748 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032595 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012593 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019100 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011509 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016771 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024217 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027928 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024418 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012277 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011912 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014269 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024177 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013649 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027219 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017772 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020297 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023589 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034609 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043010 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034091 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042117 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017149 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022597 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013405 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014141 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016949 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014052 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015032 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027818 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015508 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014269 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024177 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013649 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027219 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024648 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037294 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047705 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038413 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049359 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012192 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021392 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028188 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013871 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016573 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012748 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014141 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016949 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014052 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015032 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025516 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031124 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026781 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032595 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012593 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019100 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011509 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017772 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020297 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023456 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016771 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012277 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011912 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011309 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012645 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012450 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013003 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023589 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034609 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043010 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034091 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042117 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017149 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022597 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013405 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024217 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.027928 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024418 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027818 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015508 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016923 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013344 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.011302
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.405631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3304362719 8.9916283514
2 0.3342064841 9.0942210430
3 0.4047149262 11.0128533519
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.956263707789915
@@ 4 2 -106.952493495630577
@@ 4 3 -106.881985053499236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3538 %
Double Excitation Contribution (+/-): 0.6431 % / 2.0030 %
||T1||/||T2|| : 6.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.532755 |
| 2 3 | 2 1 | 65 | | 0.377244 |
| 3 2 | 1 1 | 33 | | 0.532754 |
| 3 2 | 2 1 | 34 | | 0.377244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010269 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011827 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007755 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012564 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015894 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013678 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006653 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007386 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006519 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012045 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018602 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024032 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019336 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024876 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010781 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014181 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006975 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008331 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016929 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006627 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009945 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006612 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011192 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008885 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013808 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007551 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012192 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006889 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007333 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011219 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012364 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006514 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006977 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012460 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013855 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007951 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009010 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009046 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010269 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010926 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008958 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016854 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017205 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021462 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013343 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017007 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018304 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021147 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007380 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008629 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009486 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011325 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006712 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006767 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007463 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007787 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008969 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007387 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006735 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007889 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011996 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014262 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006663 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007993 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006889 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007333 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011219 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012364 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006514 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006977 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012460 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013855 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012045 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018603 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024032 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019336 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024876 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010781 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014181 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006975 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008331 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006767 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007463 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007787 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008969 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007387 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006735 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007889 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012564 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015894 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013678 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016929 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006627 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009945 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007951 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009010 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009046 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010269 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010269 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011827 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008958 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006612 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017205 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008885 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013343 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007551 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007380 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009486 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006663 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006519 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010926 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016854 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021462 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017007 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021147 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008629 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011325 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006712 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011192 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013808 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012192 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007993 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007755 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006653 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007386 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018304 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.006507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2312 %
Double Excitation Contribution (+/-): 0.6792 % / 2.0896 %
||T1||/||T2|| : 5.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.546690 |
| 2 3 | 2 1 | 65 | | -0.369963 |
| 3 2 | 1 1 | 33 | | 0.546691 |
| 3 2 | 2 1 | 34 | | 0.369963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010549 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012142 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008733 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013166 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016144 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013812 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006798 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007074 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006685 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012954 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019580 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025006 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020096 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025701 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011105 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014611 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008568 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016859 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009850 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011180 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009122 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013673 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007787 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012135 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007099 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007551 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011553 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012741 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006707 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007172 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012829 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014253 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008169 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009268 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009287 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010540 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011304 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009583 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017423 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018154 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022157 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014068 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017527 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019236 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021744 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007653 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008847 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009928 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011606 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006855 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007345 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007667 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008817 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007252 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007729 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012295 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014024 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006807 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007830 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007099 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007551 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011553 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012741 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006707 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007172 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012829 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014253 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012954 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019580 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.025006 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020096 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025701 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011105 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014611 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007178 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008568 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007345 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007667 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008817 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007252 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007729 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013166 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016144 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013812 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016859 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009849 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008169 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009268 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009287 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010540 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010549 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012142 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009583 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018153 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009122 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014068 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007787 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007653 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009928 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006807 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006685 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011304 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017423 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022157 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017527 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021744 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008847 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011606 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006855 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011180 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013673 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012135 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014024 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007830 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008733 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006798 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007074 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019236 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.006656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0404 %
Double Excitation Contribution (+/-): 0.8386 % / 2.1211 %
||T1||/||T2|| : 5.7261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.425011 |
| 2 3 | 2 1 | 65 | | 0.506754 |
| 2 3 | 4 1 | 67 | | -0.204956 |
| 3 2 | 1 1 | 33 | | -0.425026 |
| 3 2 | 2 1 | 34 | | 0.506772 |
| 3 2 | 4 1 | 36 | | -0.204963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008708 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009924 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011836 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017021 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.022360 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018146 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.008038 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007118 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008626 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.006908 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010013 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015606 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020225 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015545 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020531 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009553 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011444 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023273 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009869 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013446 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007962 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011448 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015083 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018039 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.019885 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009149 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015935 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007190 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010246 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011166 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010907 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011883 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006913 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007798 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007176 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008135 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009186 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023183 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014641 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017210 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018440 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015707 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.013679 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015888 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017584 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006955 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008000 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007725 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009120 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010040 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011099 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011285 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012772 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007293 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008291 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008614 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009862 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009528 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011092 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016895 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019664 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.007738 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008924 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010771 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010246 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011166 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010906 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011882 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010013 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015606 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020225 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015544 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020530 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009552 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011443 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010039 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011099 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011285 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012772 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007293 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008291 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008613 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009861 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009528 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011092 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017020 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.022359 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018146 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023272 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009868 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013446 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007962 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006913 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007797 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007175 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008135 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008708 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009923 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023182 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011447 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017210 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018038 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015706 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009149 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.006908 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007190 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006955 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007725 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008924 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009186 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014640 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018439 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013678 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017583 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008000 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009119 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015082 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.019884 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015934 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019664 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007737 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010771 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011836 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.008038 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007118 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008626 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015888 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.006881
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= 0.404715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330428 8.991395
2 0.334198 9.093986
3 0.404705 11.012597
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 -106.881994490512426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3538 %
Double Excitation Contribution (+/-): 0.6431 % / 2.0030 %
||T1||/||T2|| : 6.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.532761 |
| 2 3 | 2 1 | 65 | | 0.377236 |
| 3 2 | 1 1 | 33 | | 0.532760 |
| 3 2 | 2 1 | 34 | | 0.377236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010269 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011828 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007755 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012563 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015894 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013678 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006653 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007386 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006519 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012045 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018603 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024033 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019336 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024876 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010781 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014181 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006975 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008331 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016929 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006627 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009945 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006612 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011192 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008885 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013807 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007551 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012191 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006889 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007333 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011220 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012364 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006514 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006977 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012460 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013856 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007951 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009010 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009046 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010269 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010926 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008958 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016855 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017205 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021463 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013344 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017008 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018304 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021147 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007380 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008629 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009486 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011325 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006712 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006767 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007463 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007786 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008969 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007387 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006735 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007889 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011996 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014262 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006663 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007993 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006889 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007333 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011220 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012364 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006514 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006977 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012460 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013856 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012045 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018603 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024033 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019336 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024876 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010781 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014181 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006975 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008331 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006767 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007463 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007786 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008969 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007387 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006735 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007889 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012563 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015894 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013678 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016929 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006627 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009945 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007951 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009010 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009046 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010269 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010269 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011828 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008958 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006612 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017205 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008885 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013344 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007551 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007380 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009486 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006663 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006519 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010926 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016855 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021463 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017008 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021147 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008629 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011325 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006712 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011191 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013807 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012191 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007993 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007755 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006653 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007386 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018304 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.006507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2312 %
Double Excitation Contribution (+/-): 0.6792 % / 2.0896 %
||T1||/||T2|| : 5.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.546690 |
| 2 3 | 2 1 | 65 | | -0.369963 |
| 3 2 | 1 1 | 33 | | 0.546691 |
| 3 2 | 2 1 | 34 | | 0.369963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010549 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012142 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008733 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013166 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016144 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013812 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006798 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007074 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006685 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012954 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019580 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025006 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020096 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025701 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011105 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014611 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008568 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016859 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009850 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011180 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009122 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013673 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007787 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012135 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007099 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007551 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011553 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012741 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006707 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007172 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012829 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014253 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008169 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009268 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009287 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010540 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011304 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009583 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017423 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018154 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022157 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014068 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017527 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019236 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021744 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007653 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008847 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009928 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011606 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006855 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007345 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007667 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008817 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007252 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007729 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012295 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014024 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006807 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007830 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007099 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007551 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011553 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012741 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006707 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007172 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012829 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014253 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012954 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019580 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.025006 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020096 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025701 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011105 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014611 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007178 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008568 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007345 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007667 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008817 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007252 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007729 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013166 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016144 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013812 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016859 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009849 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008169 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009268 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009287 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010540 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010549 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012142 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009583 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018153 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009122 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014068 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007787 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007653 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009928 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006807 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006685 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011304 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017423 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022157 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017527 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021744 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008847 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011606 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006855 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011180 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013673 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012135 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014024 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007830 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008733 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006798 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007074 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019236 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.006656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0404 %
Double Excitation Contribution (+/-): 0.8386 % / 2.1211 %
||T1||/||T2|| : 5.7261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.425002 |
| 2 3 | 2 1 | 65 | | 0.506760 |
| 2 3 | 4 1 | 67 | | -0.204958 |
| 3 2 | 1 1 | 33 | | -0.425017 |
| 3 2 | 2 1 | 34 | | 0.506779 |
| 3 2 | 4 1 | 36 | | -0.204966 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008708 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009924 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011836 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017021 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.022360 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018147 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.008038 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007119 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008626 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.006909 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010013 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015606 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020225 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015544 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020530 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009552 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011444 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023273 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009869 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013446 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007962 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011448 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015083 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018039 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.019885 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009149 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015935 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007190 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010246 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011166 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010906 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011883 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006913 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007797 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007175 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008135 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009186 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023182 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014641 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017210 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018439 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015707 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.013679 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015888 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017583 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006955 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008000 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007725 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009119 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010040 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011099 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011285 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012772 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007293 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008291 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008614 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009862 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009528 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011092 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016895 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019665 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.007738 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008924 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010771 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010245 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011166 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010906 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011882 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010012 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015605 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020224 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015544 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020530 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009552 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011443 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010040 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011099 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011285 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012772 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007293 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008291 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008613 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009861 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009528 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011092 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017020 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.022359 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018146 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023272 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009869 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013446 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007962 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006913 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007797 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007175 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008135 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008708 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009923 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023182 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011447 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017209 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018038 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015706 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009149 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.006908 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007190 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006955 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007725 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008924 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009186 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014640 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018439 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013678 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017583 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007999 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009119 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015082 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.019885 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015934 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019664 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007737 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010771 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011836 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.008038 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007118 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008626 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015887 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.006881
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= 0.334198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330414 8.991009
2 0.334211 9.094350
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.952488752365255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4182 %
Double Excitation Contribution (+/-): 0.6260 % / 1.9558 %
||T1||/||T2|| : 6.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.532999 |
| 2 3 | 2 1 | 65 | | 0.377312 |
| 3 2 | 1 1 | 33 | | 0.532999 |
| 3 2 | 2 1 | 34 | | 0.377312 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010216 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011777 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007560 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012322 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015647 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013497 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006574 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007344 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006530 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011738 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018205 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023622 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019038 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024658 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010741 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014127 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006963 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008329 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016795 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006606 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009909 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010928 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008684 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013546 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007410 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011998 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006691 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007154 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010941 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012096 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006861 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012242 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013650 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007848 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008908 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008970 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010196 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010572 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008693 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016407 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016783 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021011 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013045 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016677 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018055 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020910 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007337 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008589 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009431 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011270 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006710 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006608 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007312 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007662 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008850 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006428 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007341 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006704 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007858 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011846 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014122 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006626 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007958 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006691 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007154 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010941 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012096 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006861 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012242 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013650 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011738 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018205 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.023622 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019038 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024658 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010741 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014127 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006963 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008329 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006608 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007312 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007662 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008850 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006428 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007341 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006704 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007858 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012322 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015647 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013497 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016795 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006606 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009909 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007848 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008908 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008970 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010196 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010216 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011777 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008693 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016783 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008684 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013045 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007410 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007337 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009431 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006626 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006530 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010572 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016407 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021011 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016677 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020910 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008589 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011270 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006710 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010928 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013546 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011998 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014122 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007958 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007560 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006574 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007344 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018055 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.006427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2978 %
Double Excitation Contribution (+/-): 0.6608 % / 2.0414 %
||T1||/||T2|| : 6.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.546987 |
| 2 3 | 2 1 | 65 | | -0.369995 |
| 3 2 | 1 1 | 33 | | 0.546988 |
| 3 2 | 2 1 | 34 | | 0.369995 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010495 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012090 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008590 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012952 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015906 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013638 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006733 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007036 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006696 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012677 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019196 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024591 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019796 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025476 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011061 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014558 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007167 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008569 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006589 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016723 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009812 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010927 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008917 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013416 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007646 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011947 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006897 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007368 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011265 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012461 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006576 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007049 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012604 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014039 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008061 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009163 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009208 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010465 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010946 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009305 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016970 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017714 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021694 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013759 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017190 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018978 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021499 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007609 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008806 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009871 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011550 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006853 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007193 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007540 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008695 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007203 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007696 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012143 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013882 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006769 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007793 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006897 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007368 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011265 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012461 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006576 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007049 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012604 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014039 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012677 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019196 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024591 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019796 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025476 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011061 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014558 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007167 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008569 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006589 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007193 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007540 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008695 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007203 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007696 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012952 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015906 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013638 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016723 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009812 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008061 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009163 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009208 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010465 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010495 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012090 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009305 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017714 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008917 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013759 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007646 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007609 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009871 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006769 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006696 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010946 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016970 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021694 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017190 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021499 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008806 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011550 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006853 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010927 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013416 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011947 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013882 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007793 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008590 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006733 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007036 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018978 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.006575
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330431 8.991497
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.956268533465533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4218 %
Double Excitation Contribution (+/-): 0.6251 % / 1.9531 %
||T1||/||T2|| : 6.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.532985 |
| 2 3 | 2 1 | 65 | | 0.377335 |
| 3 2 | 1 1 | 33 | | 0.532985 |
| 3 2 | 2 1 | 34 | | 0.377335 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010211 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011772 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007549 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012309 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015637 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013488 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006573 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007343 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006525 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011719 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018185 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023599 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019023 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024644 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010735 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014123 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006962 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008328 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016787 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006603 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009906 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010917 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008675 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013534 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007402 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011988 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006685 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007147 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010927 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012079 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006851 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012232 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013638 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007840 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008900 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008963 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010189 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010558 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008682 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016387 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016762 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020985 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013033 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016663 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018043 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020898 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007332 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008584 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009428 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011267 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006709 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006603 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007306 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007657 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008845 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006423 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007336 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006700 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007855 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011837 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014114 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006622 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007955 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006685 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007147 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010927 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012079 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006851 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012232 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013638 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011719 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018185 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.023599 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019023 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024644 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010735 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014123 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006962 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008328 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006603 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007306 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007657 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008845 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006423 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007336 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006700 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007855 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012309 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015637 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013488 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016787 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006603 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009906 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007840 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008900 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008963 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010189 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010211 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011772 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008682 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016762 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008675 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013033 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007402 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007332 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009428 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006622 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006525 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010558 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016387 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020985 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016663 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020898 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008584 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011267 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006709 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010917 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013534 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011988 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014114 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007955 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007549 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006573 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007343 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018043 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.006423
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9773941788
Total MP2 energy: -107.2808995771
Total CC2 energy: -107.2844922987
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2397083 | 6.52279 | 52609.885 | 92.31 |
| ^1A1 | 2 | 0.3043912 | 8.28291 | 66806.147 | 92.68 |
| ^1A1 | 3 | 0.3107193 | 8.45510 | 68195.005 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2389222 | 6.50140 | 52437.352 | 96.90 |
| ^3A1 | 2 | 0.2990402 | 8.13730 | 65631.740 | 97.54 |
| ^3A1 | 3 | 0.3028351 | 8.24056 | 66464.616 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2387667 | 6.49717 | 52403.224 | 92.34 |
| ^1B1 | 2 | 0.3065461 | 8.34154 | 67279.098 | 92.34 |
| ^1B1 | 3 | 0.3178975 | 8.65043 | 69770.438 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2381222 | 6.47963 | 52261.777 | 97.25 |
| ^3B1 | 2 | 0.3055245 | 8.31374 | 67054.868 | 97.01 |
| ^3B1 | 3 | 0.3159930 | 8.59861 | 69352.440 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2387667 | 6.49717 | 52403.224 | 92.34 |
| ^1B2 | 2 | 0.3065461 | 8.34154 | 67279.098 | 92.34 |
| ^1B2 | 3 | 0.3178975 | 8.65043 | 69770.438 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2381222 | 6.47963 | 52261.777 | 97.25 |
| ^3B2 | 2 | 0.3055245 | 8.31374 | 67054.868 | 97.01 |
| ^3B2 | 3 | 0.3159930 | 8.59861 | 69352.440 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3043914 | 8.28291 | 66806.194 | 92.40 |
| ^1A2 | 2 | 0.3055989 | 8.31577 | 67071.212 | 92.63 |
| ^1A2 | 3 | 0.3708481 | 10.09129 | 81391.741 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3028331 | 8.24051 | 66464.183 | 97.39 |
| ^3A2 | 2 | 0.3053279 | 8.30839 | 67011.719 | 97.26 |
| ^3A2 | 3 | 0.3700705 | 10.07013 | 81221.093 | 97.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0447840228
2 ^1A1 -106.9801010946
3 ^1A1 -106.9737729908
1 ^3A1 -107.0455701397
2 ^3A1 -106.9854520861
3 ^3A1 -106.9816572213
1 ^1B1 -107.0457256384
2 ^1B1 -106.9779461696
3 ^1B1 -106.9665947896
1 ^3B1 -107.0463701183
2 ^3B1 -106.9789678389
3 ^3B1 -106.9684993292
1 ^1B2 -107.0457256384
2 ^1B2 -106.9779461696
3 ^1B2 -106.9665947896
1 ^3B2 -107.0463701183
2 ^3B2 -106.9789678389
3 ^3B2 -106.9684993292
1 ^1A2 -106.9801008791
2 ^1A2 -106.9788933666
3 ^1A2 -106.9136442352
1 ^3A2 -106.9816591963
2 ^3A2 -106.9791644397
3 ^3A2 -106.9144217643
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.2844922987
Total CCSD energy: -107.2767393829
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2796313 | 7.60915 | 61371.976 | 95.44 |
| ^1A1 | 2 | 0.3338616 | 9.08484 | 73274.152 | 95.34 |
| ^1A1 | 3 | 0.3495131 | 9.51074 | 76709.265 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2777750 | 7.55864 | 60964.566 | 98.37 |
| ^3A1 | 2 | 0.3242131 | 8.82229 | 71156.561 | 98.65 |
| ^3A1 | 3 | 0.3303815 | 8.99014 | 72510.347 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2711654 | 7.37879 | 59513.924 | 95.23 |
| ^1B1 | 2 | 0.3441048 | 9.36357 | 75522.265 | 95.48 |
| ^1B1 | 3 | 0.3506115 | 9.54062 | 76950.335 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2683341 | 7.30174 | 58892.520 | 98.44 |
| ^3B1 | 2 | 0.3417906 | 9.30060 | 75014.374 | 98.45 |
| ^3B1 | 3 | 0.3473555 | 9.45202 | 76235.709 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2711654 | 7.37879 | 59513.924 | 95.23 |
| ^1B2 | 2 | 0.3441048 | 9.36357 | 75522.265 | 95.48 |
| ^1B2 | 3 | 0.3506115 | 9.54062 | 76950.335 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2683341 | 7.30174 | 58892.520 | 98.44 |
| ^3B2 | 2 | 0.3417906 | 9.30060 | 75014.374 | 98.45 |
| ^3B2 | 3 | 0.3473555 | 9.45202 | 76235.709 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3338627 | 9.08487 | 73274.396 | 95.21 |
| ^1A2 | 2 | 0.3351877 | 9.12092 | 73565.195 | 95.44 |
| ^1A2 | 3 | 0.4068212 | 11.07017 | 89286.931 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3303808 | 8.99012 | 72510.211 | 98.55 |
| ^3A2 | 2 | 0.3347185 | 9.10815 | 73462.229 | 98.47 |
| ^3A2 | 3 | 0.4056315 | 11.03779 | 89025.816 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9971080844
2 ^1A1 -106.9428777757
3 ^1A1 -106.9272262534
1 ^3A1 -106.9989643797
2 ^3A1 -106.9525262332
3 ^3A1 -106.9463579306
1 ^1B1 -107.0055739888
2 ^1B1 -106.9326346191
3 ^1B1 -106.9261278551
1 ^3B1 -107.0084053135
2 ^3B1 -106.9349487420
3 ^3B1 -106.9293839290
1 ^1B2 -107.0055739888
2 ^1B2 -106.9326346191
3 ^1B2 -106.9261278551
1 ^3B2 -107.0084053135
2 ^3B2 -106.9349487420
3 ^3B2 -106.9293839290
1 ^1A2 -106.9428766677
2 ^1A2 -106.9415516876
3 ^1A2 -106.8699181868
1 ^3A2 -106.9463585480
2 ^3A2 -106.9420208376
3 ^3A2 -106.8711079148
Total SCF energy: -106.9773941788
Total RSTAR energy: -107.2767393829
Total CC3 energy: -107.2866999797
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2755492 | 7.49808 | 60476.066 | 91.48 |
| ^1A1 | 2 | 0.3331286 | 9.06489 | 73113.280 | 92.29 |
| ^1A1 | 3 | 0.3462229 | 9.42120 | 75987.147 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2741238 | 7.45929 | 60163.222 | 96.61 |
| ^3A1 | 2 | 0.3252091 | 8.84939 | 71375.144 | 97.60 |
| ^3A1 | 3 | 0.3304274 | 8.99139 | 72520.423 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2691606 | 7.32423 | 59073.932 | 91.72 |
| ^1B1 | 2 | 0.3413751 | 9.28929 | 74923.173 | 91.79 |
| ^1B1 | 3 | 0.3495740 | 9.51239 | 76722.631 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2672426 | 7.27204 | 58652.968 | 97.10 |
| ^3B1 | 2 | 0.3396396 | 9.24206 | 74542.285 | 96.95 |
| ^3B1 | 3 | 0.3468218 | 9.43750 | 76118.582 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2691606 | 7.32423 | 59073.932 | 91.72 |
| ^1B2 | 2 | 0.3413751 | 9.28929 | 74923.173 | 91.79 |
| ^1B2 | 3 | 0.3495740 | 9.51239 | 76722.631 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2672426 | 7.27204 | 58652.968 | 97.10 |
| ^3B2 | 2 | 0.3396396 | 9.24206 | 74542.285 | 96.95 |
| ^3B2 | 3 | 0.3468218 | 9.43750 | 76118.582 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3331309 | 9.06495 | 73113.782 | 92.02 |
| ^1A2 | 2 | 0.3344961 | 9.10210 | 73413.399 | 92.21 |
| ^1A2 | 3 | 0.4056555 | 11.03845 | 89031.100 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3304314 | 8.99150 | 72521.319 | 97.42 |
| ^3A2 | 2 | 0.3342112 | 9.09435 | 73350.885 | 97.30 |
| ^3A2 | 3 | 0.4047055 | 11.01260 | 88822.587 | 97.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0111507470
2 ^1A1 -106.9535713592
3 ^1A1 -106.9404770604
1 ^3A1 -107.0125761681
2 ^3A1 -106.9614908902
3 ^3A1 -106.9562726147
1 ^1B1 -107.0175393383
2 ^1B1 -106.9453248818
3 ^1B1 -106.9371259463
1 ^3B1 -107.0194573906
2 ^3B1 -106.9470603354
3 ^3B1 -106.9398781983
1 ^1B2 -107.0175393383
2 ^1B2 -106.9453248818
3 ^1B2 -106.9371259463
1 ^3B2 -107.0194573906
2 ^3B2 -106.9470603354
3 ^3B2 -106.9398781983
1 ^1A2 -106.9535690748
2 ^1A2 -106.9522039175
3 ^1A2 -106.8810444364
1 ^3A2 -106.9562685335
2 ^3A2 -106.9524887524
3 ^3A2 -106.8819944905
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24746.006 33492.178
Date and time (Linux) : Thu Jan 23 06:59:37 2020
Host name : nazare082.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 52 minutes 34 seconds
Total wall time used in DALTON: 9 hours 18 minutes 14 seconds
Date and time (Linux) : Thu Jan 23 06:59:37 2020
Host name : nazare082.cluster
Reference in New Issue View Git Blame Copy Permalink