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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:31:18 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 0.78212099 Isotope 1
3 : 0.00000000 0.00000000 -2.11787901 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1178790115
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.066777 0.000000 1.000000 0.000000
IC 12.066777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41881.85 MHz ( 1.397028 cm-1)
@ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290
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 4.47 seconds
Total CPU time used in HERMIT: 4.78 seconds
Total wall time used in HERMIT: 1.21 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
-26.383119 -2.502174 -1.596850 -0.718359 -0.181687
-0.107011
Huckel EWMO eigenvalues for symmetry : 2
-0.736365 -0.123635
Huckel EWMO eigenvalues for symmetry : 3
-0.736365 -0.123635
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:31:20 2020
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -106.881546754 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974606
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.965639159 9.04D-01 -8.41D-02 4 1 1 0
Virial theorem: -V/T = 2.014394
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.990118240 7.73D-02 -2.45D-02 4 1 1 0
Virial theorem: -V/T = 1.999455
@ MULPOP Li 0.56; F -0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.990746748 1.81D-02 -6.29D-04 4 1 1 0
Virial theorem: -V/T = 1.999758
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 5 -106.990801681 3.21D-03 -5.49D-05 4 1 1 0
Virial theorem: -V/T = 1.999820
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 6 -106.990804469 6.94D-04 -2.79D-06 4 1 1 0
Virial theorem: -V/T = 1.999828
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -106.990804610 1.32D-04 -1.40D-07 4 1 1 0
Virial theorem: -V/T = 1.999829
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -106.990804613 3.13D-05 -3.06D-09 4 1 1 0
Virial theorem: -V/T = 1.999830
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -106.990804613 4.07D-06 -1.36D-10 4 1 1 0
Virial theorem: -V/T = 1.999830
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -106.990804613 8.07D-07 -2.33D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.990804612955 8.07D-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 -26.11186776 -2.42728014 -1.38090263 -0.50311296 -0.00712140
0.05087395 0.05395841 0.13453121 0.16703893 0.18253068
0.22494031 0.34514381 0.42068233 0.45615178 0.47649976
0.50651580 0.62949473 0.71634077 0.79304866 0.86976558
0.99389268 1.15849245 1.22204322 1.24092568
2 B1 -0.47866942 0.03177016 0.10698083 0.20049107 0.28978214
0.45988816 0.48728603 0.59203380 0.65700317 0.92357731
1.03159434 1.24442684 1.34865161 1.35697425 1.46278546
1.51665557 1.95584565 2.46002811 2.89311385 4.30263519
4.74733469
3 B2 -0.47866942 0.03177016 0.10698083 0.20049107 0.28978214
0.45988816 0.48728603 0.59203380 0.65700317 0.92357731
1.03159434 1.24442684 1.34865161 1.35697425 1.46278546
1.51665557 1.95584565 2.46002811 2.89311385 4.30263519
4.74733469
4 A2 0.16703893 0.45615178 0.50651580 0.99389268 1.22204322
1.24092568 1.33896693 1.97708207 2.16437051 4.84034226
5.75393778 12.12987770 12.13277056 15.21123638 15.52621117
31.76345471
E(LUMO) : -0.00712140 au (symmetry 1)
- E(HOMO) : -0.47866942 au (symmetry 3)
------------------------------------------
gap : 0.47154802 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.489 0.944
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.990804612955
@ Nuclear repulsion: 9.310344827586
@ Electronic energy: -116.301149440542
@ Final gradient norm: 0.000000807253
Date and time (Linux) : Wed Jan 22 22:31:21 2020
Host name : nazare087.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 1.0038 0.0428 0.0155 0.0056 -0.0051 -0.0613
2 Li :s 0.0000 0.0164 -0.0530 -0.1462 0.1188 0.0727 0.0082
3 Li :s 0.0001 0.0332 -0.0654 -0.2481 8.4589 -2.1864 -37.0171
4 Li :s 0.0002 -0.0038 -0.0266 0.1533 -15.0160 4.3563 65.9719
5 Li :s -0.0000 0.0003 0.0010 -0.0058 2.3024 -0.0878 -6.7959
6 Li :pz 0.0000 -0.0244 -0.0281 -0.0781 -0.0245 -0.0149 -0.0309
7 Li :pz 0.0001 0.0361 -0.0215 -0.0875 -0.1420 0.3908 0.0232
8 Li :pz -0.0000 0.0033 -0.0033 0.0229 -0.0509 -1.1745 -0.4445
9 Li :pz 0.0000 -0.0008 0.0005 0.0008 -0.4195 1.4831 0.0791
10 Li :dxx 0.0000 -0.0008 0.0031 0.0070 -0.0285 0.0502 0.0571
11 Li :dyy 0.0000 -0.0008 0.0031 0.0070 -0.0285 0.0502 0.0571
12 Li :dzz -0.0001 -0.0036 -0.0075 -0.0151 0.0026 -0.0832 0.1067
13 Li :dxx -0.0001 -0.0069 0.0138 0.0281 0.1392 -0.2434 -0.2980
14 Li :dyy -0.0001 -0.0069 0.0138 0.0281 0.1392 -0.2434 -0.2980
15 Li :dzz 0.0002 -0.0089 0.0048 -0.0073 -0.0112 0.3950 -0.4970
16 Li :dxx -0.0000 0.0001 0.0045 -0.0208 1.6268 -0.3921 -7.2605
17 Li :dyy -0.0000 0.0001 0.0045 -0.0208 1.6268 -0.3921 -7.2605
18 Li :dzz -0.0000 0.0004 0.0019 0.0040 1.6986 -0.6450 -7.1252
19 Li :fxxz 0.0000 -0.0022 0.0006 0.0077 0.0016 -0.0132 -0.0042
20 Li :fyyz 0.0000 -0.0022 0.0006 0.0077 0.0016 -0.0132 -0.0042
21 Li :fzzz -0.0000 -0.0037 -0.0051 -0.0067 0.0015 -0.0159 -0.0046
22 Li :fxxz -0.0000 -0.0033 0.0009 0.0003 -0.0021 0.0214 0.0026
23 Li :fyyz -0.0000 -0.0033 0.0009 0.0003 -0.0021 0.0214 0.0026
24 Li :fzzz 0.0000 -0.0032 -0.0008 0.0073 -0.0051 0.0454 0.0080
25 Li :g500 0.0000 0.0003 -0.0004 -0.0011 -0.0067 0.0161 0.0070
26 Li :g500 0.0000 0.0006 -0.0008 -0.0023 -0.0133 0.0321 0.0140
27 Li :g500 -0.0000 0.0008 -0.0003 0.0012 -0.0030 -0.0097 0.0312
28 Li :g500 0.0000 0.0003 -0.0004 -0.0011 -0.0067 0.0161 0.0070
29 Li :g500 -0.0000 0.0008 -0.0003 0.0012 -0.0030 -0.0097 0.0312
30 Li :g500 -0.0000 0.0002 -0.0013 0.0001 0.0038 -0.0260 0.0240
31 F :s 1.0018 -0.0005 0.0084 -0.0005 0.0004 -0.0030 -0.0009
32 F :s 0.0070 0.0268 -0.9381 0.0615 -0.0204 -0.0576 -0.0031
33 F :s 0.0001 -0.0009 -0.0084 0.0086 -0.0071 0.0377 0.0112
34 F :s -0.0025 -0.0000 0.0116 -0.0038 -0.0189 0.0730 0.0145
35 F :s -0.0037 0.0078 0.0378 0.0644 0.0934 -0.5056 -0.1120
36 F :pz -0.0019 -0.0163 0.0301 0.9281 0.0190 0.0007 0.0248
37 F :pz 0.0010 0.0026 -0.0021 0.0021 -0.0073 0.0399 0.0071
38 F :pz 0.0008 -0.0093 0.0063 -0.0528 0.0329 -0.1797 -0.0345
39 F :pz 0.0006 0.0000 -0.0135 0.0333 -0.0303 0.1408 0.0326
46 F :dxx 0.0003 -0.0006 -0.0064 0.0051 -0.0080 0.0414 0.0108
47 F :dyy 0.0003 -0.0006 -0.0064 0.0051 -0.0080 0.0414 0.0108
48 F :dzz 0.0003 0.0018 -0.0102 -0.0017 -0.0075 0.0397 0.0091
52 F :fxxz -0.0000 0.0010 -0.0007 0.0050 -0.0033 0.0178 0.0031
53 F :fyyz -0.0000 0.0010 -0.0007 0.0050 -0.0033 0.0178 0.0031
54 F :fzzz -0.0000 0.0006 0.0002 0.0066 -0.0034 0.0187 0.0038
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0533 -0.0000 0.0738 0.0374 -0.0555 -0.0453 -0.0000
2 Li :s -0.0800 -0.0000 0.3091 0.1291 -0.0102 0.1545 -0.0000
3 Li :s -27.9829 0.0000 60.0477 -6.6329 -48.7425 -47.4934 0.0000
4 Li :s 49.3478 -0.0000-103.0261 8.6320 84.9075 85.9245 -0.0000
5 Li :s -3.7251 0.0000 6.6396 -0.7467 -4.3290 -4.0268 0.0000
6 Li :pz 0.0100 -0.0000 -0.0437 0.0157 -0.0897 -0.0063 -0.0000
7 Li :pz 0.3299 0.0000 -0.5605 -3.4249 -0.0171 3.0151 0.0000
8 Li :pz 1.6134 -0.0000 1.1717 2.2353 1.5672 -1.0095 -0.0000
9 Li :pz -0.8862 0.0000 -0.4845 -0.7794 -0.4979 0.2854 0.0000
10 Li :dxx 0.1604 -0.4024 -0.0244 -0.2619 0.1242 -0.3831 -0.8457
11 Li :dyy 0.1604 0.4024 -0.0244 -0.2619 0.1242 -0.3831 0.8457
12 Li :dzz -0.1101 0.0000 -0.1133 0.2309 -0.3806 0.5406 0.0000
13 Li :dxx -0.7849 1.8060 0.1813 1.3757 -0.7707 1.5234 3.9090
14 Li :dyy -0.7849 -1.8060 0.1813 1.3757 -0.7707 1.5234 -3.9090
15 Li :dzz 0.8232 -0.0000 0.7321 -2.3028 2.4269 -1.2878 0.0000
16 Li :dxx -5.3045 -0.9030 12.0888 -1.3430 -10.2104 -11.1264 -0.8327
17 Li :dyy -5.3045 0.9030 12.0888 -1.3430 -10.2104 -11.1264 0.8327
18 Li :dzz -6.2230 0.0000 11.7521 0.0989 -11.0164 -10.3926 0.0000
19 Li :fxxz -0.0058 -0.0148 0.0123 0.0823 -0.0084 -0.0423 0.0781
20 Li :fyyz -0.0058 0.0148 0.0123 0.0823 -0.0084 -0.0423 -0.0781
21 Li :fzzz 0.0407 0.0000 0.0372 -0.0401 0.0761 0.0517 0.0000
22 Li :fxxz -0.1286 0.0455 -0.0856 0.2121 -0.2323 -0.3226 -0.2943
23 Li :fyyz -0.1286 -0.0455 -0.0856 0.2121 -0.2323 -0.3226 0.2943
24 Li :fzzz -0.0883 -0.0000 -0.0856 -0.1045 -0.2030 0.2409 -0.0000
25 Li :g500 0.0454 -0.1375 0.0103 -0.0879 0.0365 -0.1439 -0.2950
26 Li :g500 0.0908 0.0000 0.0205 -0.1758 0.0730 -0.2877 0.0000
27 Li :g500 -0.0237 -0.1372 -0.0244 0.0420 -0.1491 -0.0146 -0.2900
28 Li :g500 0.0454 0.1375 0.0103 -0.0879 0.0365 -0.1439 0.2950
29 Li :g500 -0.0237 0.1372 -0.0244 0.0420 -0.1491 -0.0146 0.2900
30 Li :g500 -0.0578 0.0000 -0.0281 0.0845 -0.1695 0.1892 0.0000
31 F :s 0.0003 0.0000 0.0034 0.0136 0.0021 -0.0212 0.0000
32 F :s -0.0625 0.0000 -0.0029 -0.0738 0.1266 -0.1398 0.0000
33 F :s -0.0028 -0.0000 -0.0424 -0.1984 -0.0052 0.2607 -0.0000
34 F :s 0.1053 -0.0000 -0.0386 -0.6100 0.1776 0.5872 -0.0000
35 F :s -0.7513 -0.0000 0.1887 4.4805 -1.0162 -5.2581 -0.0000
36 F :pz 0.0531 -0.0000 0.0613 -0.0860 -0.0928 0.0582 -0.0000
37 F :pz -0.0319 0.0000 -0.0549 -0.0666 -0.0521 -0.0188 0.0000
38 F :pz 0.1250 -0.0000 0.2396 0.3331 0.2089 0.0666 -0.0000
39 F :pz 0.2549 0.0000 -0.0315 -1.3574 0.3609 1.1827 0.0000
43 F :dxx 0.0008 -0.0003 -0.0028 -0.0159 0.0007 0.0195 0.0000
44 F :dyy 0.0008 0.0003 -0.0028 -0.0159 0.0007 0.0195 -0.0000
45 F :dzz -0.0018 -0.0000 -0.0037 -0.0117 -0.0027 0.0189 -0.0000
46 F :dxx 0.0259 -0.0020 -0.0340 -0.2555 0.0362 0.2898 0.0038
47 F :dyy 0.0259 0.0020 -0.0340 -0.2555 0.0362 0.2898 -0.0038
48 F :dzz -0.0060 -0.0000 -0.0444 -0.2070 -0.0154 0.2800 -0.0000
52 F :fxxz -0.0118 -0.0004 -0.0231 -0.0354 -0.0190 -0.0058 0.0011
53 F :fyyz -0.0118 0.0004 -0.0231 -0.0354 -0.0190 -0.0058 -0.0011
54 F :fzzz -0.0105 0.0000 -0.0238 -0.0379 -0.0178 -0.0057 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0287 -0.0115 0.0595 0.0161 0.1022 -0.0220 -0.0000
2 Li :px -0.0509 -0.1652 -0.3417 -0.1916 1.6396 -0.1348 0.0000
3 Li :px -0.0324 0.5549 2.1182 0.9806 -2.6407 0.1745 -0.0000
4 Li :px 0.0039 -1.2841 -1.2712 -0.3840 0.9046 -0.0512 0.0000
5 Li :dxz -0.0222 0.1086 -0.1963 0.8687 0.3285 1.2640 -0.0000
6 Li :dxz 0.0126 -0.4667 0.8390 -3.8938 -1.6294 -5.8100 0.0000
7 Li :dxz -0.0330 0.2420 -0.5607 1.7880 0.4455 1.3343 -0.0000
8 Li :fxxx 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 -0.0817
9 Li :fxyy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 0.2451
10 Li :fxzz -0.0067 0.0120 0.0285 0.0655 -0.0737 -0.1683 -0.0000
11 Li :fxxx 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 0.2628
12 Li :fxyy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 -0.7885
13 Li :fxzz -0.0031 -0.0245 -0.0618 -0.1524 0.1840 0.6697 -0.0000
14 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 -0.0071
15 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 0.0214
16 Li :g500 -0.0034 0.0371 -0.0647 0.3004 0.1178 0.4501 -0.0000
17 F :px -0.9177 0.0572 -0.0915 -0.1786 -0.1160 0.0370 -0.0000
18 F :px 0.0065 0.0020 0.0012 -0.0095 -0.0114 -0.0517 0.0000
19 F :px 0.0089 -0.0083 -0.0045 0.0666 0.0511 0.2079 0.0000
20 F :px -0.0513 0.0099 -0.0159 -0.0856 -0.0695 -0.3062 -0.0000
23 F :dxz 0.0098 0.0035 -0.0006 0.0284 -0.0128 -0.0102 0.0000
27 F :fxxx -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 0.0002
28 F :fxyy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 -0.0006
29 F :fxzz -0.0032 0.0009 -0.0001 -0.0089 -0.0039 -0.0120 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0629 0.3338 0.0066 -0.0625
2 Li :px 0.6919 -0.2001 -1.1488 0.3502
3 Li :px -0.1246 2.3655 0.0109 -0.0395
4 Li :px 0.0249 -0.6400 0.0049 0.0016
5 Li :dxz -1.6820 -0.0401 -1.0912 -2.8103
6 Li :dxz 7.7784 -0.0701 2.8803 11.0392
7 Li :dxz -1.0743 0.0322 -0.8844 -1.0911
8 Li :fxxx 0.0636 0.1695 0.0388 -0.0476
9 Li :fxyy 0.0636 0.1695 0.0388 -0.0476
10 Li :fxzz -0.2669 0.2139 -0.1560 0.3144
11 Li :fxxx -0.2026 -0.4737 0.1023 0.0127
12 Li :fxyy -0.2026 -0.4737 0.1023 0.0127
13 Li :fxzz 0.9398 -0.5433 -0.6184 0.1940
14 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
15 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
16 Li :g500 -0.5687 -0.0015 -0.4401 -0.9628
17 F :px -0.3036 0.0024 -0.2889 0.3017
18 F :px -0.2484 0.0275 0.7676 -0.5373
19 F :px 1.0479 -0.1073 -3.4697 2.4143
20 F :px -1.3687 0.0722 3.5911 -2.0273
23 F :dxz -0.0504 0.0170 -0.1168 0.0850
24 F :fxxx -0.0028 -0.0000 0.0146 -0.0098
25 F :fxyy -0.0028 -0.0000 0.0146 -0.0098
26 F :fxzz -0.0041 0.0007 0.0136 -0.0074
27 F :fxxx -0.1046 0.0101 0.3514 -0.2386
28 F :fxyy -0.1046 0.0101 0.3514 -0.2386
29 F :fxzz -0.0995 0.0092 0.3550 -0.2546
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0287 -0.0115 0.0595 0.0161 0.1022 -0.0220 -0.0000
2 Li :py -0.0509 -0.1652 -0.3417 -0.1916 1.6396 -0.1348 -0.0000
3 Li :py -0.0324 0.5549 2.1182 0.9806 -2.6407 0.1745 0.0000
4 Li :py 0.0039 -1.2841 -1.2712 -0.3840 0.9046 -0.0512 0.0000
5 Li :dyz -0.0222 0.1086 -0.1963 0.8687 0.3285 1.2640 0.0000
6 Li :dyz 0.0126 -0.4667 0.8390 -3.8938 -1.6294 -5.8100 -0.0000
7 Li :dyz -0.0330 0.2420 -0.5607 1.7880 0.4455 1.3343 0.0000
8 Li :fxxy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 0.2451
9 Li :fyyy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 -0.0817
10 Li :fyzz -0.0067 0.0120 0.0285 0.0655 -0.0737 -0.1683 -0.0000
11 Li :fxxy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 -0.7885
12 Li :fyyy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 0.2628
13 Li :fyzz -0.0031 -0.0245 -0.0618 -0.1524 0.1840 0.6697 0.0000
14 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 0.0214
15 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 -0.0071
16 Li :g500 -0.0034 0.0371 -0.0647 0.3004 0.1178 0.4501 0.0000
17 F :py -0.9177 0.0572 -0.0915 -0.1786 -0.1160 0.0370 -0.0000
18 F :py 0.0065 0.0020 0.0012 -0.0095 -0.0114 -0.0517 0.0000
19 F :py 0.0089 -0.0083 -0.0045 0.0666 0.0511 0.2079 -0.0000
20 F :py -0.0513 0.0099 -0.0159 -0.0856 -0.0695 -0.3062 0.0000
23 F :dyz 0.0098 0.0035 -0.0006 0.0284 -0.0128 -0.0102 -0.0000
27 F :fxxy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 -0.0006
28 F :fyyy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 0.0002
29 F :fyzz -0.0032 0.0009 -0.0001 -0.0089 -0.0039 -0.0120 0.0000
Orbital 8 9 10 11
1 Li :py 0.0629 0.3338 0.0066 -0.0625
2 Li :py 0.6919 -0.2001 -1.1488 0.3502
3 Li :py -0.1246 2.3655 0.0109 -0.0395
4 Li :py 0.0249 -0.6400 0.0049 0.0016
5 Li :dyz -1.6820 -0.0401 -1.0912 -2.8103
6 Li :dyz 7.7784 -0.0701 2.8803 11.0392
7 Li :dyz -1.0743 0.0322 -0.8844 -1.0911
8 Li :fxxy 0.0636 0.1695 0.0388 -0.0476
9 Li :fyyy 0.0636 0.1695 0.0388 -0.0476
10 Li :fyzz -0.2669 0.2139 -0.1560 0.3144
11 Li :fxxy -0.2026 -0.4737 0.1023 0.0127
12 Li :fyyy -0.2026 -0.4737 0.1023 0.0127
13 Li :fyzz 0.9398 -0.5433 -0.6184 0.1940
14 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
15 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
16 Li :g500 -0.5687 -0.0015 -0.4401 -0.9628
17 F :py -0.3036 0.0024 -0.2889 0.3017
18 F :py -0.2484 0.0275 0.7676 -0.5373
19 F :py 1.0479 -0.1073 -3.4697 2.4143
20 F :py -1.3687 0.0722 3.5911 -2.0273
23 F :dyz -0.0504 0.0170 -0.1168 0.0850
24 F :fxxy -0.0028 -0.0000 0.0146 -0.0098
25 F :fyyy -0.0028 -0.0000 0.0146 -0.0098
26 F :fyzz -0.0041 0.0007 0.0136 -0.0074
27 F :fxxy -0.1046 0.0101 0.3514 -0.2386
28 F :fyyy -0.1046 0.0101 0.3514 -0.2386
29 F :fyzz -0.0995 0.0092 0.3550 -0.2546
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8049 -1.6915 0.7988 3.0921 0.0979 -0.0000 0.2314
2 Li :dxy 3.6119 7.8180 -3.7672 -11.5245 -0.3865 0.0000 -0.8545
3 Li :dxy -1.8060 -1.6655 0.7331 1.4449 0.0452 -0.0000 0.0914
4 Li :fxyz -0.0296 0.1562 0.3649 -0.1431 0.1663 -0.0000 1.5514
5 Li :fxyz 0.0911 -0.5885 -1.1366 0.0768 -0.1474 0.0000 -1.0250
6 Li :g500 -0.2750 -0.5899 0.2772 1.0741 0.1457 -0.2887 0.0747
7 Li :g500 -0.2750 -0.5899 0.2772 1.0741 0.1457 0.2887 0.0747
8 Li :g500 -0.2745 -0.5799 0.3073 1.0912 -0.6187 -0.0000 0.1208
10 F :dxy -0.0005 0.0000 -0.0060 0.0012 -0.0000 0.0000 0.0115
11 F :dxy -0.0040 0.0075 -0.0118 0.0044 0.0192 -0.0000 0.0970
13 F :fxyz -0.0007 0.0022 0.0096 -0.0009 -0.0346 -0.0000 0.0158
Orbital 8 9 10
1 Li :dxy -0.8184 -0.1437 0.1713
2 Li :dxy 9.9062 0.3711 -0.2841
3 Li :dxy -0.9567 -0.0217 0.0315
4 Li :fxyz -0.0014 -0.5430 0.3011
5 Li :fxyz -0.0069 0.0413 -0.1736
6 Li :g500 -1.0939 0.0027 0.0111
7 Li :g500 -1.0939 0.0027 0.0111
8 Li :g500 -1.1011 -0.4503 0.1105
9 F :dxy -0.0007 0.0004 -0.0332
10 F :dxy 0.0012 0.1329 -0.0292
11 F :dxy 0.0175 1.3150 -0.0193
12 F :fxyz 0.0007 0.0001 -0.0924
13 F :fxyz -0.0075 0.0093 1.0517
14 F :g500 -0.0005 -0.0286 -0.0225
15 F :g500 -0.0005 -0.0286 -0.0225
16 F :g500 -0.0003 -0.0278 -0.0238
Total CPU time used in SIRIUS : 2.59 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 22:31:21 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3633949022489418
Iter. 1: Coupled cluster CC2 energy : -107.3632443711594391
Iter. 2: Coupled cluster CC2 energy : -107.3666374652893438
Iter. 3: Coupled cluster CC2 energy : -107.3678302919724246
Iter. 4: Coupled cluster CC2 energy : -107.3676924610223580
Iter. 5: Coupled cluster CC2 energy : -107.3676732424263633
Iter. 6: Coupled cluster CC2 energy : -107.3677079486472081
Iter. 7: Coupled cluster CC2 energy : -107.3677134069501307
Iter. 8: Coupled cluster CC2 energy : -107.3677109879873797
Iter. 9: Coupled cluster CC2 energy : -107.3677108635567947
Iter. 10: Coupled cluster CC2 energy : -107.3677106831927119
Iter. 11: Coupled cluster CC2 energy : -107.3677106049373720
Iter. 12: Coupled cluster CC2 energy : -107.3677106514051047
Iter. 13: Coupled cluster CC2 energy : -107.3677106611494736
CC2 energy converged to within 0.10D-07 is -107.367710661149
Final 2-norm of the CC vector function: 9.23401949D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9908046130
Total MP2 energy: -107.3633949022
Total CC2 energy: -107.3677106611
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238699291 6.0918106545
2 0.2780865055 7.5671187458
3 0.2835273301 7.7151711124
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.143840732023989
@@ 1 2 -107.089624155613237
@@ 1 3 -107.084183331086010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8822 %
Double Excitation Contribution : 8.1178 %
||T1||/||T2|| : 3.3643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.823429 |
| 1 1 | 2 4 | 170 | | 0.330693 |
| 1 1 | 3 4 | 171 | | 0.282514 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.070085 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064176 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.070085 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1733 %
Double Excitation Contribution : 7.8267 %
||T1||/||T2|| : 3.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.569090 |
| 2 2 | 2 1 | 226 | | 0.327669 |
| 3 3 | 1 1 | 256 | | 0.569090 |
| 3 3 | 2 1 | 257 | | -0.327669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.056308 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.061693 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056308 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0767 %
Double Excitation Contribution : 8.9233 %
||T1||/||T2|| : 3.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.593921 |
| 2 2 | 2 1 | 226 | | -0.296702 |
| 3 3 | 1 1 | 256 | | 0.593921 |
| 3 3 | 2 1 | 257 | | -0.296702 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063243 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.063243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190868
Printed all double excitations greater than 0.059744
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229308508 6.0662570342
2 0.2735140489 7.4426958715
3 0.2768727272 7.5340901576
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.144779810317402
@@ 1 2 -107.094196612245582
@@ 1 3 -107.090837933932193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7624 %
Double Excitation Contribution (+/-): 1.1803 % / 2.0573 %
||T1||/||T2|| : 5.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.838786 |
| 1 1 | 2 4 | 170 | | 0.343324 |
| 1 1 | 3 4 | 171 | | 0.288951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.007667 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.009029 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009321 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | 0.008723 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009834 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008576 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.013029 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008822 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.009698 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009138 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.008617 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012486 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.012913 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018004 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018224 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009117 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.028283 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.012116 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016745 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008925 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021643 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026983 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.012679 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010865 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.008425 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010699 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.008907 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.007722 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009210 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017094 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019292 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023268 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026332 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.032601 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035630 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.020633 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.022823 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029859 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.032656 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.016602 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.017921 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016069 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016816 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008006 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008118 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011124 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012360 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.008574 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.008320 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.008145 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.009221 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.007782 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009859 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011840 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013505 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007458 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.008795 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.011578 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012831 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.008043 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009146 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010317 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.011148 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.007774 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.008726 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.009958 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.010818 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017094 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019292 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023268 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026332 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.032601 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035630 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.020633 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.022823 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029859 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.032656 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.016602 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.017921 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016069 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016816 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008006 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008118 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011124 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012360 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.008574 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.008320 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.008145 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.009221 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.007782 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009859 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011840 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013505 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007458 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.008795 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.011578 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012831 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.008043 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009146 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010317 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.011148 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.007774 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.008726 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.009958 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.010818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.007197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3309 %
Double Excitation Contribution (+/-): 1.0719 % / 1.5971 %
||T1||/||T2|| : 6.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.562965 |
| 2 2 | 2 1 | 226 | | -0.348892 |
| 3 3 | 1 1 | 256 | | 0.562965 |
| 3 3 | 2 1 | 257 | | -0.348892 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007285 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007875 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.007248 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007555 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007766 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008052 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009747 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010467 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009774 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010179 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015550 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016490 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008492 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008990 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.006697 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008430 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008757 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011359 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012121 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006966 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007392 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014089 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014846 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008355 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008770 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.006778 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007175 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007285 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007875 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.007248 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007555 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007766 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008052 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009747 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010467 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009774 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010179 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015550 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016490 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008492 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008990 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.006697 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008430 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008757 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.011359 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012121 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006966 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007392 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014089 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014846 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008355 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008770 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006778 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007175 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011388 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025069 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014452 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024263 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014734 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013051 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008267 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007231 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011554 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007310 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014110 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007817 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007994 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023730 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022053 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009879 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024235 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021766 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014401 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012476 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019427 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021134 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011614 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012821 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010048 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011321 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006631 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007436 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022053 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009879 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018117 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.014631 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010004 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010617 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011110 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012209 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006724 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006915 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024235 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.021766 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.014631 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010004 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008718 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014401 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012476 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010617 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019427 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021134 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011110 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012209 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011614 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012821 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006724 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010048 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011321 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006915 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006631 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007436 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011388 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.025069 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014452 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024263 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014734 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013051 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008267 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007231 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011554 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007310 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.014110 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007817 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.006535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1814 %
Double Excitation Contribution (+/-): 0.8377 % / 1.9809 %
||T1||/||T2|| : 5.8718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.577200 |
| 2 2 | 2 1 | 226 | | -0.340327 |
| 3 3 | 1 1 | 256 | | -0.577200 |
| 3 3 | 2 1 | 257 | | 0.340327 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007477 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008136 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.007302 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007915 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007871 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008429 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009977 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010957 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009927 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010597 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015921 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017091 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008206 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008931 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.006923 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008615 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009047 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011659 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012506 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006788 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007300 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014484 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015288 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008171 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008615 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.006984 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007366 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007477 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008136 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007302 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007915 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007871 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008429 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009977 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010957 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009927 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.010597 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.015921 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.017091 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008206 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008931 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006923 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008615 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.009047 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011659 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012506 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006788 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007300 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014484 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015288 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008171 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008615 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | 0.006984 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007366 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012135 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.026274 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015093 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.025088 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015183 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013434 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008486 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007427 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011719 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007370 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013997 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007665 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007866 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.026656 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.009817 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024510 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021309 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.026937 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012131 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016028 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.020494 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021546 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012273 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012920 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010835 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011203 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007289 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007216 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.009817 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024510 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019681 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009493 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.015531 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011440 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011456 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011730 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.021309 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.026937 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009493 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.015531 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008851 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012131 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016028 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011440 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.020494 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021546 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011456 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011730 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.012273 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012920 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010835 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011203 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007289 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007216 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012135 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026274 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015093 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.025088 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015183 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013434 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008486 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007427 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.011719 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007370 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013997 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.007665 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.006716
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137507954 5.8164550176
2 0.2892603165 7.8711736095
3 0.2944362360 8.0120175434
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.153959865795002
@@ 2 2 -107.078450344631975
@@ 2 3 -107.073274425139516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7720 %
Double Excitation Contribution : 8.2280 %
||T1||/||T2|| : 3.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.822356 |
| 1 2 | 2 1 | 126 | | 0.334630 |
| 1 2 | 3 1 | 127 | | 0.275038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061978 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.080277 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.070631 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.069331 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.061995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9903 %
Double Excitation Contribution : 8.0097 %
||T1||/||T2|| : 3.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.802693 |
| 2 1 | 2 4 | 95 | | 0.465842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.070182 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062698 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.071622 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.063252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191823
Printed all double excitations greater than 0.056603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9864 %
Double Excitation Contribution : 8.0136 %
||T1||/||T2|| : 3.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 126 | | 0.703445 |
| 1 2 | 3 1 | 127 | | -0.475608 |
| 1 2 | 4 1 | 128 | | 0.305689 |
| 1 2 | 7 1 | 131 | | 0.239875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.073106 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.061078 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.061282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056617
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133232519 5.8048209683
2 0.2883400145 7.8461309180
3 0.2924258852 7.9573131156
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.154387409252664
@@ 2 2 -107.079370646636875
@@ 2 3 -107.075284775930470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9895 %
Double Excitation Contribution (+/-): 0.9592 % / 2.0513 %
||T1||/||T2|| : 5.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.839739 |
| 1 2 | 2 1 | 126 | | 0.351435 |
| 1 2 | 3 1 | 127 | | 0.277569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.040035 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035932 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9057 %
Double Excitation Contribution (+/-): 1.0729 % / 2.0213 %
||T1||/||T2|| : 5.5962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.815978 |
| 2 1 | 2 4 | 95 | | 0.483927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.035598 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.035812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0338 %
Double Excitation Contribution (+/-): 0.9491 % / 2.0171 %
||T1||/||T2|| : 5.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.211760 |
| 1 2 | 2 1 | 126 | | 0.709704 |
| 1 2 | 3 1 | 127 | | -0.471893 |
| 1 2 | 4 1 | 128 | | 0.327690 |
| 1 2 | 7 1 | 131 | | 0.267849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.006991 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.008896 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.012490 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.007595 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.009914 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.007385 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.007974 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.010344 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.009913 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.008156 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.008440 |
| 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.007873 |
| 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.007080 |
| 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.010123 |
| 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | -0.007910 |
| 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | 0.008213 |
| 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | -0.009037 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.010293 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.014515 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.012047 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.021671 |
| 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.008649 |
| 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.009767 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.009915 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.014884 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.018715 |
| 2 1 1 1 | 16 16 3 4 | 78 184 | (-) 35946 | 0.008887 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.017460 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.023182 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.033672 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.018840 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.029895 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.019704 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.015931 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.007904 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.009751 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.009443 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.012306 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016067 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.023621 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.013345 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.020283 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.012916 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.010780 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.010005 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.010830 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012983 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014057 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.019200 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.020497 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010667 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.011553 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.016554 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.017711 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.010552 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.011375 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008669 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009305 |
| 2 1 1 1 | 5 19 2 4 | 36 187 | (+) 36492 | -0.008139 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.008036 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.008593 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008274 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.010404 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.012726 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.009344 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.012898 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.007562 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.007087 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.008487 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.009219 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.009944 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.012641 |
| 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.009484 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.012824 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.007181 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.006972 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.008586 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.008013 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.011120 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.008437 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.019870 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013391 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.007709 |
| 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.009218 |
| 2 1 1 1 | 31 32 2 4 | 62 200 | (+) 39066 | -0.007912 |
| 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.008849 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.017694 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.011933 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007823 |
| 2 1 1 1 | 9 54 2 4 | 40 222 | (+) 43356 | 0.008435 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.014016 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.015809 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.018565 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.020057 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.027042 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.030757 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.014804 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.016020 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.024286 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.026578 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.016140 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.017365 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.012744 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.013907 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.008317 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.008774 |
| 1 1 2 1 | 30 16 1 4 | 154 184 | (+) 36022 | -0.007928 |
| 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.008387 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009464 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.008587 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.014293 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007177 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010350 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.012552 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.007624 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.008098 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.010471 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.011872 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.007984 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.008539 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.007054 |
| 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.009198 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.013826 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.009609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.006889
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no.143
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137507954 5.8164550176
2 0.2892603165 7.8711736095
3 0.2944362360 8.0120175434
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.153959865795031
@@ 3 2 -107.078450344631975
@@ 3 3 -107.073274425139545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7720 %
Double Excitation Contribution : 8.2280 %
||T1||/||T2|| : 3.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.822356 |
| 1 3 | 2 1 | 142 | | 0.334630 |
| 1 3 | 3 1 | 143 | | 0.275038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.069331 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.061995 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061978 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.080277 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.070631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9903 %
Double Excitation Contribution : 8.0097 %
||T1||/||T2|| : 3.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.802693 |
| 3 1 | 2 4 | 95 | | 0.465842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.071622 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.063252 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.070182 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.062698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191823
Printed all double excitations greater than 0.056603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9864 %
Double Excitation Contribution : 8.0136 %
||T1||/||T2|| : 3.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 142 | | 0.703445 |
| 1 3 | 3 1 | 143 | | -0.475608 |
| 1 3 | 4 1 | 144 | | 0.305689 |
| 1 3 | 7 1 | 147 | | 0.239875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.073106 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.061078 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.061282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056617
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no.143
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133232519 5.8048209683
2 0.2883400145 7.8461309180
3 0.2924258852 7.9573131156
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.154387409252692
@@ 3 2 -107.079370646636846
@@ 3 3 -107.075284775930484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9895 %
Double Excitation Contribution (+/-): 0.9592 % / 2.0513 %
||T1||/||T2|| : 5.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.839739 |
| 1 3 | 2 1 | 142 | | 0.351435 |
| 1 3 | 3 1 | 143 | | 0.277569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.035351 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.040035 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9057 %
Double Excitation Contribution (+/-): 1.0729 % / 2.0213 %
||T1||/||T2|| : 5.5962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.815978 |
| 3 1 | 2 4 | 95 | | 0.483927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.035812 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.035598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0338 %
Double Excitation Contribution (+/-): 0.9491 % / 2.0171 %
||T1||/||T2|| : 5.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.211760 |
| 1 3 | 2 1 | 142 | | 0.709704 |
| 1 3 | 3 1 | 143 | | -0.471893 |
| 1 3 | 4 1 | 144 | | 0.327690 |
| 1 3 | 7 1 | 147 | | 0.267849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.007974 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.009913 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.008440 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.006991 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.008896 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.012490 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.007595 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.009914 |
| 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.007873 |
| 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.007080 |
| 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.010123 |
| 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | -0.007910 |
| 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | 0.008213 |
| 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | -0.009037 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.010293 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.017460 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.023182 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.033672 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.018840 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.029895 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.019704 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.015931 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.007904 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.009751 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.009443 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009464 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.008587 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.014293 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007177 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010350 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.012552 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.010830 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014057 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.020497 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.011553 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.017711 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.011375 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009305 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.012306 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016067 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.023621 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.013345 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.020283 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.012916 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.010780 |
| 3 1 1 1 | 11 42 4 4 | 104 210 | (+) 41068 | -0.008139 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.008036 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.008593 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008274 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.007562 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.007087 |
| 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.009484 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.008586 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.008013 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.007984 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.008539 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.007054 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.011120 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.008437 |
| 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.009218 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.014515 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.012047 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.021671 |
| 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.008649 |
| 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.009767 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.009915 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.014884 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.018715 |
| 4 1 2 1 | 6 55 1 4 | 130 223 | (+) 43642 | -0.007912 |
| 1 1 3 1 | 6 39 1 4 | 146 207 | (-) 40522 | 0.008887 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.015809 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.020057 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.030757 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.016020 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.026578 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.017365 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.013907 |
| 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.008774 |
| 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.008387 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.009219 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.012641 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.008098 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.011872 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.010404 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.012726 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.009344 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.012898 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.012824 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.007181 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.006972 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.019870 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013391 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.007709 |
| 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.009198 |
| 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.008849 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.013826 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.009609 |
| 3 2 1 2 | 15 21 4 1 | 108 245 | (+) 47932 | 0.008435 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.017694 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.011933 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007823 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.007385 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.018565 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012983 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.008487 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.014804 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010667 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.007624 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.008156 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.024286 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.016554 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.010471 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.016140 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.010552 |
| 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.008317 |
| 3 1 2 2 | 20 50 1 1 | 84 174 | (+) 77938 | 0.007928 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.014016 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.010005 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.010344 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.027042 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.019200 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.009944 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.012744 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.006889
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780867435 7.5671252221
2 0.2793015023 7.6001804885
3 0.3443370418 9.3698875431
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.089623917611505
@@ 4 2 -107.088409158887316
@@ 4 3 -107.023373619316075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8662 %
Double Excitation Contribution : 8.1338 %
||T1||/||T2|| : 3.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.568150 |
| 2 3 | 2 1 | 97 | | -0.327128 |
| 3 2 | 1 1 | 65 | | 0.568135 |
| 3 2 | 2 1 | 66 | | -0.327119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012773 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011498 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016046 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012880 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013162 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032192 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040796 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.056753 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033301 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048827 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.029573 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025924 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012816 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016132 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014404 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028979 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036487 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.050280 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.029348 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043146 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025753 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022568 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.014662 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012781 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016623 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018300 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023445 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029225 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020087 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026260 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014425 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014419 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016642 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021646 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020915 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033740 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013670 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.017841 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.013229 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024670 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.030157 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.014527 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028981 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036489 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.050282 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.029349 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043147 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.025753 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022569 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012054 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017240 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014091 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.016623 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014419 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015630 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016642 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.021645 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020915 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033739 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013670 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.017841 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.013229 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024670 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.030156 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016838 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021758 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025948 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018612 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023340 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012209 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012676 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012773 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011498 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016047 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012880 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013163 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014662 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012782 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032194 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040797 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.056754 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033301 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048828 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.029573 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025925 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016838 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021759 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025949 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018613 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023341 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012209 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.014526 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012054 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017239 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014091 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015630 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012817 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016133 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014405 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012676 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018300 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023446 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.029227 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020088 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026261 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191694
Printed all double excitations greater than 0.011408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1155 %
Double Excitation Contribution : 7.8845 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.571253 |
| 2 3 | 2 1 | 97 | | 0.324535 |
| 3 2 | 1 1 | 65 | | 0.571426 |
| 3 2 | 2 1 | 66 | | -0.324634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.056442 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5470 %
Double Excitation Contribution : 8.4530 %
||T1||/||T2|| : 3.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.346960 |
| 2 3 | 2 1 | 97 | | 0.550103 |
| 3 2 | 1 1 | 65 | | 0.347123 |
| 3 2 | 2 1 | 66 | | 0.550370 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021870 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023691 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.038601 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.019404 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.031950 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020674 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.016554 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019459 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020220 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.034107 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016247 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028123 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018344 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014363 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012301 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029305 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.014210 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.027119 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041057 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.053668 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.033629 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047055 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.027945 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.025294 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012457 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015706 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013762 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012330 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011882 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016072 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012966 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022993 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015461 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019363 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019457 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020208 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.034086 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016238 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028115 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018335 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014355 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015171 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016007 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020187 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.020496 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.032253 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.013040 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017948 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.012020 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.024333 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029290 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.014204 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.025281 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012451 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015698 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013756 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016081 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012970 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023000 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015469 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019375 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015408 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.012564 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012776 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024015 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037079 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.047338 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.030230 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.041619 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.024220 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.022182 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014293 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012207 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021868 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023676 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.038576 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.019394 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.031941 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020664 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016545 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024008 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037062 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.047312 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.030214 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.041597 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.024207 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.015178 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016016 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020198 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.020507 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.032270 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.013047 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017958 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.012026 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.024345 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012880 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.013005 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013071 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012295 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015401 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.012558 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012770 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.022170 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014286 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012202 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.027109 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041040 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.053638 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.033611 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047031 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.027931 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012327 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011878 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012878 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.013003 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.011630
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768705701 7.5340314586
2 0.2790584318 7.5935662044
3 0.3438958801 9.3578829224
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.090840091080210
@@ 4 2 -107.088652229361486
@@ 4 3 -107.023814781022637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1813 %
Double Excitation Contribution (+/-): 0.8377 % / 1.9809 %
||T1||/||T2|| : 5.8718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.577189 |
| 2 3 | 2 1 | 97 | | -0.340394 |
| 3 2 | 1 1 | 65 | | 0.577161 |
| 3 2 | 2 1 | 66 | | -0.340377 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.007475 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008135 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014140 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019410 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.028243 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016562 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024759 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015021 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013170 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008223 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007316 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012512 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009812 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017227 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.021307 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024962 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012132 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014559 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020494 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021879 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012272 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013080 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010834 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011465 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007287 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007475 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008173 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008617 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010283 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014481 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009791 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013625 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007527 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007493 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007870 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008429 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009977 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010957 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009928 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010598 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015922 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017093 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.006924 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008615 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009048 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011659 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012506 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014483 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015287 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.006983 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007365 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012513 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017228 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024963 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014559 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021879 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013081 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011466 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008208 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008934 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006790 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007303 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008174 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008618 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007493 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007301 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007914 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007870 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008428 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009976 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010956 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009928 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010597 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015922 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017092 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006923 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008615 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.009047 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011659 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012505 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014482 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015286 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009402 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009498 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012776 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009023 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011458 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012108 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007476 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008135 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007476 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014141 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019411 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.028244 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016562 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024760 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015022 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013170 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009812 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009403 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012776 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009023 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012108 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.006983 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007365 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008208 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008934 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006790 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007302 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007301 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007914 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008223 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007316 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010284 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014482 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009791 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013626 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007527 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021308 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009498 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012132 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020495 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011459 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007288 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012273 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.006716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0480 %
Double Excitation Contribution (+/-): 0.8683 % / 2.0837 %
||T1||/||T2|| : 5.7337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.585851 |
| 2 3 | 2 1 | 97 | | 0.333450 |
| 3 2 | 1 1 | 65 | | 0.585970 |
| 3 2 | 2 1 | 66 | | -0.333524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.007605 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008278 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016348 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020797 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.029168 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017121 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025276 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015306 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013418 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008368 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007447 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013031 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010316 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017828 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.022171 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.025587 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012599 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014889 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.021176 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.022198 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012542 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013283 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011096 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011625 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007481 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007557 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008038 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008472 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009000 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011474 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014758 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009999 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013496 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007404 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007392 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008025 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008587 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010167 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011174 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010116 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010788 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016222 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017407 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007052 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008763 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009200 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011863 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012724 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014735 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015553 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007100 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007490 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013029 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017824 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025582 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014886 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.022194 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013280 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011622 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008081 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008782 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007183 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008036 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008470 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007390 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007450 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008064 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008027 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008589 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010169 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011176 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010118 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010790 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016226 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017411 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007053 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008765 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.009201 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011865 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012726 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014738 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015556 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009762 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009691 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012734 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009157 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011649 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011810 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007603 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008276 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007555 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016346 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020793 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029162 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017118 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025271 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015303 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013416 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010314 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009760 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012730 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009155 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011808 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007102 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007492 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008083 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008784 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007184 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007449 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008063 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008366 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007445 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008999 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011472 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014754 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009997 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013493 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007403 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022167 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009687 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012596 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.021172 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011646 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007479 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012540 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.006873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8079 %
Double Excitation Contribution (+/-): 1.0112 % / 2.1809 %
||T1||/||T2|| : 5.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.366190 |
| 2 3 | 2 1 | 97 | | 0.557958 |
| 3 2 | 1 1 | 65 | | 0.366342 |
| 3 2 | 2 1 | 66 | | 0.558210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010181 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014628 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.020438 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010929 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016894 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010882 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008744 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008912 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022862 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012807 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017088 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.018068 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011212 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009273 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013769 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014874 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008955 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009653 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007590 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014027 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.014834 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.007193 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015352 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017942 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.027014 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016001 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023790 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014168 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012779 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008009 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007751 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008464 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.011362 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012132 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007617 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008179 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009669 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010230 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008909 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012801 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018059 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009269 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014870 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009648 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007586 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007659 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007259 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008094 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009359 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010218 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009512 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010359 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015118 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016324 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008582 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009077 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.011412 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012313 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014021 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.014828 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.007189 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012773 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008006 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007755 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008468 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011365 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012135 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007620 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008182 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009675 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010236 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.007158 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007802 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013777 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015921 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.021404 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.023805 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008964 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014276 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019560 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.021036 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011383 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012275 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.010485 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011200 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007178 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007293 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010177 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014622 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.020428 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010925 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016890 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010877 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008740 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022853 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013773 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015915 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.023793 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014268 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.021025 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012269 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007663 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007262 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008099 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009364 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010223 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009517 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010365 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015127 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016334 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008586 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009081 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.011417 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012319 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.007154 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007798 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011195 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007290 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015348 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017935 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.027001 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015991 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023777 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014161 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017080 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.021392 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011209 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008957 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013765 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019550 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007175 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008950 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011379 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.010480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.007147
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3677106611494736
Iter. 1: Coupled cluster CCSD energy : -107.3574832882682557
Iter. 2: Coupled cluster CCSD energy : -107.3613903122238895
Iter. 3: Coupled cluster CCSD energy : -107.3635029252149593
Iter. 4: Coupled cluster CCSD energy : -107.3633245436402603
Iter. 5: Coupled cluster CCSD energy : -107.3632501245615174
Iter. 6: Coupled cluster CCSD energy : -107.3632327518787832
Iter. 7: Coupled cluster CCSD energy : -107.3632240308662773
Iter. 8: Coupled cluster CCSD energy : -107.3632199684887780
Iter. 9: Coupled cluster CCSD energy : -107.3632205094459806
Iter. 10: Coupled cluster CCSD energy : -107.3632205163948328
CCSD energy converged to within 0.10D-07 is -107.363220516395
Final 2-norm of the CC vector function: 1.13387809D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.3677106611
Total CCSD energy: -107.3632205164
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2648166376 7.2060272703
2 0.3102701020 8.4428789538
3 0.3260190464 8.8714295320
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.098403878816384
@@ 1 2 -107.052950414416813
@@ 1 3 -107.037201469971563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3323 %
Double Excitation Contribution : 4.6677 %
||T1||/||T2|| : 4.5193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.812991 |
| 1 1 | 2 4 | 170 | | 0.366537 |
| 1 1 | 3 4 | 171 | | 0.289258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.046296 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.046343 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.046343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2187 %
Double Excitation Contribution : 4.7813 %
||T1||/||T2|| : 4.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.537548 |
| 2 2 | 2 1 | 226 | | 0.368217 |
| 3 3 | 1 1 | 256 | | 0.537548 |
| 3 3 | 2 1 | 257 | | -0.368217 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.009810 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009095 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012731 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.010347 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.010566 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.009314 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.011608 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.012529 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.009301 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.021709 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.014266 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.012142 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.009658 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009111 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017390 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012357 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022262 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.015340 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.011247 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.009810 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009095 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012731 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.010347 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.010566 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.009314 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.011608 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.012529 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.009301 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.021709 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.014266 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.012142 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.009658 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009111 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017390 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012357 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.022262 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.015340 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.011247 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.015609 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033310 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.040193 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.025976 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.039909 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.024414 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.023252 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011942 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015528 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013446 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.010120 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.016038 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.030918 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.022412 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.028440 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.015120 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.016488 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.011107 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011478 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.014780 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015193 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011151 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.009438 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.024121 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.014567 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.029094 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.018626 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.017117 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.008787 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.011811 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010157 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.009438 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.013194 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.019217 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.011139 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.011730 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.024121 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.013194 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.014567 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029094 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.019217 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.018626 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.011139 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.017117 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.011730 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.008787 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.011811 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010157 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.015609 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033310 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.040193 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.025976 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.039909 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.024414 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.023252 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011942 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015528 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013446 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010120 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.016038 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.030918 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.022412 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028440 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.015120 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016488 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.011107 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011478 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.014780 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015193 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011151 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010549 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010609 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010609 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.008746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0815 %
Double Excitation Contribution : 4.9185 %
||T1||/||T2|| : 4.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.595779 |
| 2 2 | 2 1 | 226 | | -0.315485 |
| 3 3 | 1 1 | 256 | | 0.595779 |
| 3 3 | 2 1 | 257 | | -0.315485 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010659 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009992 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013899 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.011320 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.011619 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.009242 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.009555 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.011942 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013138 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.023228 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.010925 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.009211 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012849 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.010211 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.018773 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.009868 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.024258 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012481 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012383 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010659 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009992 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013899 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011320 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.011619 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.009242 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.009555 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.011942 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.013138 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.023228 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.010925 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.009211 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.012849 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.010211 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.018773 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.009868 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024258 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.012481 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012383 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017167 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033816 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.041299 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.026378 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.042431 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.026849 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025165 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013028 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016921 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015019 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011279 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013561 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.023616 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.017289 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.022235 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012441 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.013342 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009153 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.027809 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.027064 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.032585 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.020571 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.032602 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020620 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018830 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009602 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012792 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011314 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.008997 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.027064 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021563 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.018025 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.013503 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016655 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.009150 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.009803 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.032585 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018025 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.020571 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.013503 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.032602 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016655 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020620 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.009150 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.018830 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009803 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009602 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012792 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011314 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.008997 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017167 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033816 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.041299 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.026378 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.042431 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.026849 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.025165 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013028 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016921 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015019 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.011279 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013561 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.023616 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.017289 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.022235 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.012441 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013342 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009153 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.011645 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.011645 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011645 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.011645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.008871
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623182309 7.1380421657
2 0.3014279181 8.2022708916
3 0.3070556970 8.3554105447
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.100902285518345
@@ 1 2 -107.061792598272717
@@ 1 3 -107.056164819404813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3554 %
Double Excitation Contribution (+/-): 0.4872 % / 1.1573 %
||T1||/||T2|| : 7.7334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.811972 |
| 1 1 | 2 4 | 170 | | 0.376579 |
| 1 1 | 3 4 | 171 | | 0.291957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.005950 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006399 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | 0.005865 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.006047 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.007429 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006899 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010356 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.007245 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.007874 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007646 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007299 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.006841 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.007773 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.011013 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.011746 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.006145 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.020310 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.008538 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012526 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.007215 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.017201 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023064 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.005885 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011896 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.006708 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.005450 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.009338 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | 0.005754 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007861 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010644 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.005510 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.006978 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.005179 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006475 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.008465 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | -0.005730 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005905 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008020 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009400 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011675 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013804 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017598 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.020728 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.011707 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.013807 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.019109 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.023206 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010914 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.013176 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011093 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013215 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005667 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006582 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008015 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010291 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005924 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006477 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005805 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007798 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.006353 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.007632 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.009572 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.006342 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.008599 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.010803 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.006079 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.006144 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.005142 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.006214 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.007188 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.005527 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.006950 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.008345 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005599 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005905 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008020 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009400 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011675 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013804 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017598 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.020728 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.011707 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.013807 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.019109 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.023206 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010914 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.013176 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011093 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013215 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005667 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006582 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008015 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010291 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005924 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006477 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005805 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007798 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.006353 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.007632 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.009572 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.006342 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.008599 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.010803 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.006079 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.006144 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.005142 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.006214 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.007188 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.005527 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.006950 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.008345 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.005130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5820 %
Double Excitation Contribution (+/-): 0.5044 % / 0.9137 %
||T1||/||T2|| : 8.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.512272 |
| 2 2 | 2 1 | 226 | | -0.383064 |
| 2 2 | 3 1 | 227 | | -0.215518 |
| 3 3 | 1 1 | 256 | | 0.512272 |
| 3 3 | 2 1 | 257 | | -0.383064 |
| 3 3 | 3 1 | 258 | | -0.215518 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005959 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.004838 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.004996 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.004859 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.005319 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.005403 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.005913 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008961 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010260 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006419 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007342 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.005204 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.005770 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.004961 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007060 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008255 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005578 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006382 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009064 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010584 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006915 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007955 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005373 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005959 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.004838 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.004996 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.004859 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.005319 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.005403 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.005913 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.008961 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.010260 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006419 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007342 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.005204 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.005770 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.004961 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007060 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.008255 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005578 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006382 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009064 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010584 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006915 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007955 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005373 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005144 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.013678 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008446 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017466 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011415 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010665 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005585 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007334 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006375 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.004899 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007948 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005083 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012416 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007658 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007879 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005713 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005560 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010549 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011415 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.013508 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.010923 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008590 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.006644 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012546 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013545 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007499 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008756 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006895 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008049 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005585 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004806 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011415 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.011612 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011156 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006307 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008207 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009773 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009591 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.004894 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.005694 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005374 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005950 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.013508 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.010923 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011156 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006307 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009108 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005591 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005963 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008590 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.006644 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008207 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005591 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.005379 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012546 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013545 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009773 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009591 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005963 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007499 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008756 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.004894 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.005694 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006895 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008049 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005374 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005950 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005585 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004806 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005144 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.013678 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.008446 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017466 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011415 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010665 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005585 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007334 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006375 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.004899 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007948 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.005083 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012416 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007658 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007879 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005713 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005560 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005048 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005048 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005048 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.005048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.004763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.3512 % / 1.1543 %
||T1||/||T2|| : 8.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.533427 |
| 2 2 | 2 1 | 226 | | -0.379331 |
| 3 3 | 1 1 | 256 | | -0.533427 |
| 3 3 | 2 1 | 257 | | 0.379331 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006318 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005136 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.005248 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.004919 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.005773 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.005401 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.006259 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009110 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010815 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006067 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007429 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.005257 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.006067 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.005028 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007220 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008665 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005343 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006422 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009296 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011086 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006650 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007969 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005601 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006318 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005136 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005248 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.004919 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.005773 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.005401 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006259 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.009110 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.010815 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006067 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007429 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.005257 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006067 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.005028 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007220 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008665 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005343 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006422 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009296 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011086 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006650 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007969 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005601 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005633 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.014676 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009013 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.018421 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011969 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011181 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005845 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007665 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006664 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005096 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008276 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005225 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012573 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007656 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007901 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005705 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005241 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.012599 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013492 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.010174 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016082 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.006097 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010310 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012133 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.015458 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007643 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009361 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006965 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008742 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005886 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.005036 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013492 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.013307 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005675 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012701 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009332 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008322 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011417 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.005891 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.004999 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006447 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.010174 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.016082 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.005675 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012701 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009773 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006151 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006399 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006097 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.010310 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009332 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006151 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.005884 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012133 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.015458 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008322 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011417 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006399 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007643 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009361 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.005891 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.006965 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008742 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.004999 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006447 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005886 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.005036 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005633 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014676 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009013 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.018421 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.011969 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011181 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005845 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007665 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006664 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.005096 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008276 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.005225 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012573 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.007656 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007901 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005705 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005241 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005263 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005204 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005204 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.004908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2495690514 6.7911193440
2 0.3268659109 8.8944738876
3 0.3299005214 8.9770498401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.113651465015522
@@ 2 2 -107.036354605460673
@@ 2 3 -107.033319994951796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1266 %
Double Excitation Contribution : 4.8734 %
||T1||/||T2|| : 4.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.814894 |
| 1 2 | 2 1 | 126 | | 0.365597 |
| 1 2 | 3 1 | 127 | | 0.281661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.052958 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.058755 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.045694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.748413 |
| 2 1 | 2 4 | 95 | | 0.524923 |
| 2 1 | 3 4 | 96 | | 0.241434 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.043172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.213877 |
| 1 2 | 2 1 | 126 | | 0.662019 |
| 1 2 | 3 1 | 127 | | -0.488767 |
| 1 2 | 4 1 | 128 | | 0.328378 |
| 1 2 | 7 1 | 131 | | 0.288907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.044684 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.047645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2471002049 6.7239386128
2 0.3245097530 8.8303595675
3 0.3262594458 8.8779711325
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.116120311535568
@@ 2 2 -107.038710763442083
@@ 2 3 -107.036961070570612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3855 %
Double Excitation Contribution (+/-): 0.4118 % / 1.2027 %
||T1||/||T2|| : 7.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.814703 |
| 1 2 | 2 1 | 126 | | 0.385845 |
| 1 2 | 3 1 | 127 | | 0.277458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.025813 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4307 %
Double Excitation Contribution (+/-): 0.4336 % / 1.1357 %
||T1||/||T2|| : 7.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.748953 |
| 2 1 | 2 4 | 95 | | 0.543752 |
| 2 1 | 3 4 | 96 | | 0.258181 |
| 2 1 | 4 4 | 97 | | 0.211191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005454 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006996 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006271 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005600 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009677 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006403 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005315 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007090 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007094 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006702 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.006636 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008079 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.010278 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.010501 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005566 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019160 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.008028 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010677 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.007581 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.008712 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.010787 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012429 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.016623 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019322 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.010294 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011967 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017576 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021197 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010744 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012726 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009979 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011871 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005049 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005858 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007085 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009108 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005661 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006105 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005141 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006954 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005717 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006808 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007935 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013450 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.005396 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008588 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011507 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015297 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007910 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005011 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.008657 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.008478 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013407 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.005156 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.009444 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012287 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015535 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.006617 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008066 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.007372 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008847 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005712 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006986 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005085 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005423 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006323 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.008064 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009362 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011589 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013658 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008192 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.009458 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012698 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015360 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.006662 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008145 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007370 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008742 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005446 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006864 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005076 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006358 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006813 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005947 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005849 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005775 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005354 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005352 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007391 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015502 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020990 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010590 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.006088 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.007854 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.005393 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.011931 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.014460 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.019240 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.008442 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.011881 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017342 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021354 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.010761 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012740 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.009994 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.011928 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.005094 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005877 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006816 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | 0.005114 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.005053 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.005880 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007103 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007242 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009188 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005718 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.006103 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005237 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006964 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.005184 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.006401 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005611 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.3950 % / 1.1676 %
||T1||/||T2|| : 7.9369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.259221 |
| 1 2 | 2 1 | 126 | | 0.649486 |
| 1 2 | 3 1 | 127 | | -0.483301 |
| 1 2 | 4 1 | 128 | | 0.352237 |
| 1 2 | 7 1 | 131 | | 0.321962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005648 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.008925 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.005725 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.009532 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.005676 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.005707 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.006503 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.006659 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.006422 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.007174 |
| 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.005704 |
| 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.005271 |
| 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.007806 |
| 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | -0.006047 |
| 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | 0.006390 |
| 2 1 1 1 | 18 16 1 4 | 18 184 | (-) 35886 | 0.005182 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.005608 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.007926 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.006802 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.013574 |
| 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.005567 |
| 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.006087 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.007018 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.010108 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.013329 |
| 2 1 1 1 | 16 16 3 4 | 78 184 | (-) 35946 | 0.006534 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.008805 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.012799 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.020247 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.012357 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.022541 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.015660 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.013460 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.006988 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.008819 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.008682 |
| 2 1 1 1 | 31 16 4 4 | 124 184 | (-) 35992 | -0.005998 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.005742 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006855 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.009827 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.015724 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.009664 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017177 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.011353 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.010245 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.005308 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006740 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.006290 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.005624 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.006898 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.007961 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010971 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012563 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.006478 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007615 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.011263 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.013320 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.007461 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.008906 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.006349 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.007723 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.005106 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.006847 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.005705 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.007277 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.007205 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010186 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.007334 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.012083 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.007471 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.007367 |
| 2 1 1 1 | 12 19 4 4 | 105 187 | (-) 36561 | 0.005204 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.005079 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.005945 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006484 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.009078 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.006446 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.006758 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.005143 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.008077 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.006028 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.008390 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | 0.005458 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.006922 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.005681 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.005205 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.011253 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.008438 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.005501 |
| 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.005823 |
| 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.005741 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.011084 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008499 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.006032 |
| 2 1 1 1 | 9 54 2 4 | 40 222 | (+) 43356 | 0.005337 |
| 2 1 1 1 | 12 55 3 4 | 74 223 | (-) 43586 | 0.006342 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005166 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005576 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.006099 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.007433 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.008720 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.010236 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.013654 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.017063 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.007862 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.009481 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.014493 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.017961 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.010460 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.012564 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.008165 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.010290 |
| 1 1 2 1 | 26 16 1 4 | 150 184 | (-) 36018 | -0.005210 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.005375 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.006738 |
| 1 1 2 1 | 30 16 1 4 | 154 184 | (+) 36022 | -0.005487 |
| 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.006683 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.005434 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.005593 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.009947 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.005289 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.007914 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.010096 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.005073 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.005063 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.005901 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.007729 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.010014 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | -0.005859 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | 0.005756 |
| 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.006289 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.005671 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.008591 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.005427 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.010085 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.007967 |
| 1 1 2 1 | 50 23 1 4 | 174 191 | (-) 37414 | 0.006137 |
| 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.005061 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.008294 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.006576 |
| 1 1 2 1 | 1 39 1 4 | 125 207 | (+) 40501 | 0.005065 |
| 1 3 2 3 | 54 20 1 1 | 178 275 | (-) 53882 | -0.006342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.005000
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2495690514 6.7911193440
2 0.3268659109 8.8944738876
3 0.3299005214 8.9770498401
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.113651465015522
@@ 3 2 -107.036354605460673
@@ 3 3 -107.033319994951796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1266 %
Double Excitation Contribution : 4.8734 %
||T1||/||T2|| : 4.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.814894 |
| 1 3 | 2 1 | 142 | | 0.365597 |
| 1 3 | 3 1 | 143 | | 0.281661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.045694 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.052958 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.058755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.748413 |
| 3 1 | 2 4 | 95 | | 0.524923 |
| 3 1 | 3 4 | 96 | | 0.241434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.213877 |
| 1 3 | 2 1 | 142 | | 0.662019 |
| 1 3 | 3 1 | 143 | | -0.488767 |
| 1 3 | 4 1 | 144 | | 0.328378 |
| 1 3 | 7 1 | 147 | | 0.288907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.044684 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.047645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2471002049 6.7239386128
2 0.3245097530 8.8303595675
3 0.3262594458 8.8779711325
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.116120311535568
@@ 3 2 -107.038710763442083
@@ 3 3 -107.036961070570626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3855 %
Double Excitation Contribution (+/-): 0.4118 % / 1.2027 %
||T1||/||T2|| : 7.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.814703 |
| 1 3 | 2 1 | 142 | | 0.385845 |
| 1 3 | 3 1 | 143 | | 0.277458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.025813 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4307 %
Double Excitation Contribution (+/-): 0.4336 % / 1.1357 %
||T1||/||T2|| : 7.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.748953 |
| 3 1 | 2 4 | 95 | | 0.543752 |
| 3 1 | 3 4 | 96 | | 0.258181 |
| 3 1 | 4 4 | 97 | | 0.211191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005454 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006996 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006271 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005600 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009677 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006403 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005315 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007090 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007094 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006702 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.006636 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008079 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.010278 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.010501 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005566 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019160 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.008028 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010677 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.007854 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.005393 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.011931 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014460 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019240 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.008442 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011881 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017342 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021354 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010761 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012740 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009994 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011928 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005094 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005877 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007242 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009188 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005718 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006103 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005237 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006964 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005717 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006808 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007935 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013450 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.005396 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008588 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011507 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015297 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007910 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006323 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009362 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013658 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.009458 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015360 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008145 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008742 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006864 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005076 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005011 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.008657 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008478 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013407 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.005156 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.009444 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012287 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015535 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.006617 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008066 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007372 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008847 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005712 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006986 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005085 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006358 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006813 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005947 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005775 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005849 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005352 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007391 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015502 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020990 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010590 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005354 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.006088 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.008712 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.012429 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.019322 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.011967 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021197 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012726 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.011871 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005858 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009108 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.006105 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006954 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006816 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | 0.005114 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.005053 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.006401 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006981 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.005880 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007103 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.007581 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.010787 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.016623 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.010294 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017576 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.010744 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.009979 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.005049 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007085 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005661 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005141 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.005184 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005611 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005423 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.008064 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011589 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.008192 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012698 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.006662 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007370 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.3950 % / 1.1676 %
||T1||/||T2|| : 7.9369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.259221 |
| 1 3 | 2 1 | 142 | | 0.649486 |
| 1 3 | 3 1 | 143 | | -0.483301 |
| 1 3 | 4 1 | 144 | | 0.352237 |
| 1 3 | 7 1 | 147 | | 0.321962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 26 2 4 | 38 194 | (-) 37866 | -0.006342 |
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005166 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005576 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.006659 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.007174 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005648 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.008925 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.005725 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.009532 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.005676 |
| 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.005704 |
| 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.005271 |
| 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.007806 |
| 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | -0.006047 |
| 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | 0.006390 |
| 3 1 1 1 | 24 39 3 4 | 86 207 | (-) 40462 | 0.005182 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.005608 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.008805 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.012799 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.020247 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.012357 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.022541 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.015660 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.013460 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.006988 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.008819 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.008682 |
| 3 1 1 1 | 27 40 1 4 | 27 208 | (-) 40599 | -0.005998 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.005434 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.005593 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.009947 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.005289 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.007914 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.010096 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.005073 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.005624 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.007961 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012563 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007615 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.013320 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.008906 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.007723 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.005106 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006855 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.009827 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.015724 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.009664 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017177 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.011353 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.010245 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.005308 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006740 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.006290 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.006847 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.005705 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.007277 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.007471 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.007367 |
| 3 1 1 1 | 8 43 1 4 | 8 211 | (-) 41168 | 0.005204 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.008077 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.008390 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.006922 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.005671 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.008591 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.005427 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.010085 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.007967 |
| 3 1 1 1 | 15 47 3 4 | 77 215 | (-) 42021 | 0.006137 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.005681 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.005205 |
| 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.005823 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.005707 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.007926 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.006802 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.013574 |
| 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.005567 |
| 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.006087 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.007018 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.010108 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.013329 |
| 1 1 3 1 | 6 39 1 4 | 146 207 | (-) 40522 | 0.006534 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.007433 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.010236 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.017063 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.009481 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.017961 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.012564 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.010290 |
| 1 1 3 1 | 47 39 1 4 | 187 207 | (-) 40563 | -0.005210 |
| 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.006738 |
| 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.006683 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.005742 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.005945 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.009078 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.005901 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.010014 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | -0.005859 |
| 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | 0.005756 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.007205 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010186 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.007334 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.012083 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.006446 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.006758 |
| 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.006289 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.011253 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.008438 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.005501 |
| 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.005061 |
| 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.005741 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.008294 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.006576 |
| 3 2 1 2 | 15 21 4 1 | 108 245 | (+) 47932 | 0.005337 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.011084 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008499 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.006032 |
| 1 2 3 2 | 53 6 1 1 | 193 230 | (+) 45077 | 0.005065 |
| 1 2 3 2 | 2 22 1 1 | 142 246 | (-) 48162 | -0.006342 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.008720 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.006898 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.005079 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.007862 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.006478 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.005063 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.006422 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.014493 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.011263 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.007729 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.006028 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.010460 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.007461 |
| 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | -0.005458 |
| 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.005375 |
| 3 1 2 2 | 20 50 1 1 | 84 174 | (+) 77938 | 0.005487 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.006099 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.006503 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.013654 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010971 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006484 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.005143 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.008165 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.006349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.005000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3102712262 8.4429095452
2 0.3115337525 8.4772646337
3 0.3840348451 10.4501197189
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.052949290201482
@@ 4 2 -107.051686763893073
@@ 4 3 -106.979185671334989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0810 %
Double Excitation Contribution : 4.9190 %
||T1||/||T2|| : 4.3965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.537164 |
| 2 3 | 2 1 | 97 | | -0.367945 |
| 3 2 | 1 1 | 65 | | 0.537163 |
| 3 2 | 2 1 | 66 | | -0.367945 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010601 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010541 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010541 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010601 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009803 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009088 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012722 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.010340 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.010558 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016718 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023163 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.035285 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022314 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038418 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024252 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022822 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011819 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015349 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013419 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010126 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014480 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019553 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028982 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018201 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030537 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018756 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017517 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.008893 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011969 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010166 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015329 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012514 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017031 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024115 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.016510 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026366 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.015087 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015814 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010903 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.009307 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.011600 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012520 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.021694 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012134 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009104 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017378 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022246 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011238 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014480 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019553 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028983 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018201 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030537 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018756 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017517 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.009294 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.014256 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.009651 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012348 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015329 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015814 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010903 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010345 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | -0.009140 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012227 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012333 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009307 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.011600 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012520 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.021694 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012134 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009104 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017378 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022246 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011339 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015023 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019966 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014206 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021258 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.011155 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012383 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | -0.009140 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012227 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012333 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009803 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009088 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012722 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010340 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.010558 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.008893 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011969 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010166 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016718 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023163 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.035285 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.022314 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038418 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024252 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.022822 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011339 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015023 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019966 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014206 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021258 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011155 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011238 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.009294 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014256 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.009651 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012348 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010713 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010345 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009213 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011820 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015349 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013419 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.010126 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012383 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012514 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017031 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024115 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.016510 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026366 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015087 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.010713 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.008871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3111 %
Double Excitation Contribution : 4.6889 %
||T1||/||T2|| : 4.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.539518 |
| 2 3 | 2 1 | 97 | | 0.366833 |
| 3 2 | 1 1 | 65 | | 0.539518 |
| 3 2 | 2 1 | 66 | | -0.366833 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010666 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010666 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010666 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010666 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009821 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009095 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012764 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.010371 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.010602 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014326 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021574 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034569 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021776 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038245 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024291 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022775 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011806 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015327 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013432 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010117 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014326 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019381 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028890 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018136 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030609 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018881 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017590 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.008943 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012045 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010235 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015301 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008809 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014532 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022746 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015606 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025809 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014938 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015570 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010747 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.009344 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.011670 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012575 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.021799 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.012187 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009156 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017460 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022350 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011293 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014326 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.019381 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028890 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.018136 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030609 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.018881 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017590 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.009275 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.014228 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.009640 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012330 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015301 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015570 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010747 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010088 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.010072 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011476 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009344 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.011670 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012575 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.021799 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012187 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009156 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017460 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022350 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011001 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014532 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019596 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.013860 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021098 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.011193 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012318 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008759 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010072 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011476 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.009821 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009095 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012764 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.010371 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010602 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008943 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012045 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010235 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014326 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021574 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034569 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.021776 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038245 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.024291 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.022775 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011001 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014532 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019596 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.013860 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021098 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011193 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011293 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.009275 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014228 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.009640 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012330 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010072 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010088 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.008752 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011806 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015327 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013432 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.010117 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012318 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008759 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.008809 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014532 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022746 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.015606 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025809 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.014938 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.010072 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.008662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2433 %
Double Excitation Contribution : 4.7567 %
||T1||/||T2|| : 4.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.411430 |
| 2 3 | 2 1 | 97 | | 0.514178 |
| 3 2 | 1 1 | 65 | | 0.411487 |
| 3 2 | 2 1 | 66 | | 0.514251 |
| 3 2 | 4 1 | 68 | | 0.195187 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | 0.010142 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.010104 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.010103 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | -0.010140 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010033 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012717 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.015331 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.027017 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.015354 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029292 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020135 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017343 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.008985 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011440 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011055 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010881 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.011759 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.021955 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.011526 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.022857 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016078 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013056 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.009332 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021531 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.011020 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013263 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023196 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.033112 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022101 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.036722 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.022737 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022007 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011413 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014843 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012709 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.009789 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.009714 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009681 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.008901 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011350 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.010175 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.008873 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.017265 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.008732 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012994 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017089 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010880 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.011757 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021952 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.011525 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.022853 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016076 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013054 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.008888 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.010721 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012239 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020651 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012160 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016985 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021528 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.011018 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022004 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011412 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014841 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012708 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.009788 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.010176 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.008875 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.017267 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008733 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012996 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017092 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.012093 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.010031 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.010169 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010420 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020030 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.026878 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018415 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029169 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.017348 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.017010 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011641 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009599 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010032 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012715 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.015329 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.027014 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015352 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029288 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020132 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017341 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010419 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020027 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.026874 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018412 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029165 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017345 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.008889 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.010723 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012241 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.020654 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012162 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016987 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.010299 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011963 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.009725 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013854 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.008984 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011439 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011053 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.009331 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.012091 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.010030 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.010168 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.017008 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011639 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009598 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013261 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023193 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.033108 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.022098 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.036717 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022734 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.009713 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009680 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.008900 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011348 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.010298 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011962 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.009724 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.008724
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070546571 8.3553822490
2 0.3111181942 8.4659567158
3 0.3831806493 10.4268758688
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.056165859250328
@@ 4 2 -107.052102322241225
@@ 4 3 -106.980039867136512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4945 %
Double Excitation Contribution (+/-): 0.3512 % / 1.1543 %
||T1||/||T2|| : 8.0885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.533420 |
| 2 3 | 2 1 | 97 | | -0.379335 |
| 3 2 | 1 1 | 65 | | 0.533422 |
| 3 2 | 2 1 | 66 | | -0.379337 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005203 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005263 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005263 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005203 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006318 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005136 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.005248 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007001 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010556 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016995 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010717 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018913 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012034 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011287 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005861 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007622 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006660 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005046 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005597 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008567 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010174 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013765 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006098 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008606 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012134 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014964 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007644 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009295 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006965 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008636 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005928 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005039 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006649 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007969 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007319 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011642 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007917 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013341 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007795 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008072 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005619 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.004919 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.005772 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.005401 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.006258 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009110 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.010814 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.005256 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.006066 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007220 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008665 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009296 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011086 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005600 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005597 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008567 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013765 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008606 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014964 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009295 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008635 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006067 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007430 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005029 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005343 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006423 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006649 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007969 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008072 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005619 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005199 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005460 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006440 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.004919 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005772 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.005401 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006258 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009110 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010814 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.005256 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.006066 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007220 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008665 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009296 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011086 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005987 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005675 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009337 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006642 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008322 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010652 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.005755 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.004998 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006278 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005460 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006440 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006318 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005136 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.005248 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005928 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005039 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007001 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010556 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016995 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010717 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018913 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012034 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011287 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005987 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009337 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.006642 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010652 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.005755 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005600 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006067 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007430 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005029 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005343 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006423 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005199 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005861 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007621 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006660 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005046 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006278 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007319 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011642 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007917 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013341 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007795 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010174 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005675 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006098 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012134 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008322 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007644 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006965 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.004998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.004908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.3635 % / 1.2162 %
||T1||/||T2|| : 7.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.547096 |
| 2 3 | 2 1 | 97 | | 0.373098 |
| 3 2 | 1 1 | 65 | | 0.547093 |
| 3 2 | 2 1 | 66 | | -0.373096 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005362 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005362 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005362 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005362 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006477 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005266 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.005375 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008425 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011687 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017884 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011306 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019548 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012375 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011631 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006031 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007840 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006849 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005184 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005839 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008915 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010760 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014226 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006451 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008881 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012756 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015343 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007935 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009502 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007270 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008829 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005112 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006039 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005148 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006499 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007792 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006210 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008441 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012101 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008231 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013336 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007689 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008015 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005563 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.005914 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.005524 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006394 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.009321 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011065 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.005363 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.006189 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007376 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008859 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009503 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011336 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005726 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005839 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008915 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014226 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008881 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015343 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.009502 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008829 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005930 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007264 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005221 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006286 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006499 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007792 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008015 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005564 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006008 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006245 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005914 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.005524 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006394 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009321 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011065 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.005363 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.006189 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007376 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008859 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009503 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011336 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006111 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005840 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009318 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006701 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008554 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010491 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.005581 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005093 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006161 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006008 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006245 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006477 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005266 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005375 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006039 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005148 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008425 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011687 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017884 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011306 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019548 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012375 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011631 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006111 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009318 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006701 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010491 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.005581 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005726 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005930 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007264 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005221 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006286 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006031 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007840 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006849 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005184 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006161 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006210 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008441 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012101 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008231 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013336 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007689 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010760 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005840 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.006451 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012756 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008554 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005112 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007935 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007270 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.005028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3940 %
Double Excitation Contribution (+/-): 0.4068 % / 1.1992 %
||T1||/||T2|| : 7.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.434065 |
| 2 3 | 2 1 | 97 | | 0.507701 |
| 2 3 | 4 1 | 99 | | 0.199306 |
| 3 2 | 1 1 | 65 | | 0.433950 |
| 3 2 | 2 1 | 66 | | 0.507543 |
| 3 2 | 4 1 | 68 | | 0.199252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005281 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005708 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009371 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014303 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008670 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015562 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010561 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009194 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006047 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005817 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011352 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007787 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010416 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011644 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007412 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006772 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010493 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012198 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007144 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008412 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005705 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006950 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008885 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010658 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005453 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007987 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009581 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016229 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010088 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017936 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011257 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010772 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005608 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007308 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006262 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005557 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.005329 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.007811 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009074 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005707 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006849 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007563 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008998 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007789 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011647 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006774 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012202 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008415 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.006952 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005312 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005120 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006077 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008524 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010237 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005174 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006029 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006964 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008414 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008888 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010661 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005455 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010775 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005610 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007310 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006264 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005328 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.007809 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009071 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005705 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006847 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007561 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008995 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005975 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006986 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007591 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010703 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013153 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008128 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011433 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014186 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007043 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008612 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006626 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008300 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005715 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005283 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005710 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009374 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014307 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008672 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015566 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010564 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009197 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011355 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006988 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007593 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013157 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008130 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014190 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008615 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005310 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005118 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006075 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008521 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010234 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.005172 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.006027 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006961 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008411 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005968 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006854 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006049 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005819 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005977 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008303 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005717 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007989 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009584 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016234 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010091 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017942 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011261 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010419 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010706 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007414 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005559 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005970 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010496 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011437 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006856 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007146 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007045 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005706 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.005069
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3632205163948328
Iter. 1: Coupled cluster CC3 energy : -107.3746437903442938
Iter. 2: Coupled cluster CC3 energy : -107.3739954015278357
Iter. 3: Coupled cluster CC3 energy : -107.3741096292012145
Iter. 4: Coupled cluster CC3 energy : -107.3741973293586085
Iter. 5: Coupled cluster CC3 energy : -107.3742064828354899
Iter. 6: Coupled cluster CC3 energy : -107.3741974967742152
Iter. 7: Coupled cluster CC3 energy : -107.3741981365624696
Iter. 8: Coupled cluster CC3 energy : -107.3741990069026713
Iter. 9: Coupled cluster CC3 energy : -107.3741987287820479
Iter. 10: Coupled cluster CC3 energy : -107.3741988143235204
Iter. 11: Coupled cluster CC3 energy : -107.3741988347956777
Iter. 12: Coupled cluster CC3 energy : -107.3741988041122113
Iter. 13: Coupled cluster CC3 energy : -107.3741988046295432
CC3 energy converged to within 0.10D-07 is -107.374198804630
Final 2-norm of the CC vector function: 1.58669040D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.3632205164
Total CC3 energy: -107.3741988046
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.326019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2594323697 7.0595138890
2 0.3085327280 8.3956026027
3 0.3209799436 8.7343085703
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.114766434906457
@@ 1 2 -107.065666076639644
@@ 1 3 -107.053218860982369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6848 %
Double Excitation Contribution : 9.3152 %
||T1||/||T2|| : 3.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.793270 |
| 1 1 | 2 4 | 170 | | 0.352959 |
| 1 1 | 3 4 | 171 | | 0.288965 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.075558 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067597 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.075558 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.190457
Printed all double excitations greater than 0.061042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6642 %
Double Excitation Contribution : 8.3358 %
||T1||/||T2|| : 3.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.526484 |
| 2 2 | 2 1 | 226 | | 0.363049 |
| 3 3 | 1 1 | 256 | | 0.526484 |
| 3 3 | 2 1 | 257 | | -0.363049 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.060461 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.060461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2283 %
Double Excitation Contribution : 9.7717 %
||T1||/||T2|| : 3.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.572207 |
| 2 2 | 2 1 | 226 | | -0.321120 |
| 3 3 | 1 1 | 256 | | 0.572207 |
| 3 3 | 2 1 | 257 | | -0.321120 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063449 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.063449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.189977
Printed all double excitations greater than 0.062519
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= 0.320980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259448 7.059941
2 0.308538 8.395751
3 0.320997 8.734761
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.053202245726396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7064 %
Double Excitation Contribution : 9.2936 %
||T1||/||T2|| : 3.1241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.793374 |
| 1 1 | 2 4 | 170 | | 0.352982 |
| 1 1 | 3 4 | 171 | | 0.288996 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.075412 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067532 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.075412 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6780 %
Double Excitation Contribution : 8.3220 %
||T1||/||T2|| : 3.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.526560 |
| 2 2 | 2 1 | 226 | | 0.363030 |
| 3 3 | 1 1 | 256 | | 0.526560 |
| 3 3 | 2 1 | 257 | | -0.363030 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.060392 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.060392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2508 %
Double Excitation Contribution : 9.7492 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.572291 |
| 2 2 | 2 1 | 226 | | -0.321134 |
| 3 3 | 1 1 | 256 | | 0.572291 |
| 3 3 | 2 1 | 257 | | -0.321134 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063360 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.063360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062448
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= 0.308538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259487 7.061010
2 0.308550 8.396065
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.065649089659019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7589 %
Double Excitation Contribution : 9.2411 %
||T1||/||T2|| : 3.1339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.793619 |
| 1 1 | 2 4 | 170 | | 0.353075 |
| 1 1 | 3 4 | 171 | | 0.289063 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.075056 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067372 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.075056 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.190535
Printed all double excitations greater than 0.060798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7111 %
Double Excitation Contribution : 8.2889 %
||T1||/||T2|| : 3.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.526698 |
| 2 2 | 2 1 | 226 | | 0.363055 |
| 3 3 | 1 1 | 256 | | 0.526698 |
| 3 3 | 2 1 | 257 | | -0.363055 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.060216 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.060216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057581
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259647 7.065353
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259647 7.065359
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 -107.114551630310004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9538 %
Double Excitation Contribution : 9.0462 %
||T1||/||T2|| : 3.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.794354 |
| 1 1 | 2 4 | 170 | | 0.353716 |
| 1 1 | 3 4 | 171 | | 0.289110 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.073707 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066742 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.073707 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.190739
Printed all double excitations greater than 0.060154
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.307056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2577537486 7.0138362860
2 0.3015287650 8.2050150750
3 0.3062080197 8.3323440733
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.116445055983647
@@ 1 2 -107.072670039622508
@@ 1 3 -107.067990784890839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3499 %
Double Excitation Contribution (+/-): 1.3003 % / 2.3498 %
||T1||/||T2|| : 5.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.807542 |
| 1 1 | 2 4 | 170 | | 0.367681 |
| 1 1 | 3 4 | 171 | | 0.296142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007872 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009737 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008612 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012233 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008303 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008096 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007973 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012115 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013376 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018134 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018281 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009466 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029359 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011675 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016770 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008683 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021638 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026975 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011672 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008137 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.013032 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009630 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012141 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010205 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008250 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010119 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.019126 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.020297 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.026096 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027934 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034950 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.038172 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022803 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024652 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029797 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034276 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013648 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016110 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014401 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016500 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008922 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011397 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008926 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010470 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012266 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014641 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016741 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009416 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010828 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012924 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015298 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009914 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010308 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012462 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013499 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.009125 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009646 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010978 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012532 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.008127 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008046 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.019126 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.020297 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.026096 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027934 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034950 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.038172 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022803 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024652 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029797 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034276 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013648 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016110 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014401 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016500 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008922 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011397 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008926 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010470 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012266 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014641 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016741 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009416 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010828 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012924 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015298 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009914 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010308 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012462 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013499 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.009125 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009646 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010978 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012532 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.008127 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.007642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3442 %
Double Excitation Contribution (+/-): 1.1320 % / 1.5238 %
||T1||/||T2|| : 6.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.513787 |
| 2 2 | 2 1 | 226 | | -0.380959 |
| 2 2 | 3 1 | 227 | | -0.207575 |
| 3 3 | 1 1 | 256 | | 0.513787 |
| 3 3 | 2 1 | 257 | | -0.380959 |
| 3 3 | 3 1 | 258 | | -0.207575 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006941 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006841 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007102 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007549 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008016 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008643 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009051 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009051 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009403 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006916 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007189 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014088 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015370 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009633 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010562 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007319 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007813 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006549 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009457 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010710 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007244 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008057 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011069 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012607 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008290 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009306 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006941 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006841 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007102 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007549 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008016 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.008643 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009051 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009051 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009403 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006916 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007189 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014088 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015370 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009633 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010562 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007319 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007813 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006549 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009457 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010710 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007244 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008057 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011069 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012607 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008290 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009306 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008687 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021448 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012989 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023217 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013588 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012638 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007871 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012197 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007464 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016186 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008920 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009231 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006689 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022580 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023126 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007883 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024543 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019083 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015631 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011353 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019425 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009348 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010855 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008736 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009953 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023126 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007883 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022014 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.019168 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010730 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013900 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006525 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013856 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013443 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006871 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006654 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007264 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024543 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019083 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.019168 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010730 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.013483 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008598 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007304 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015631 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011353 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013900 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006525 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008598 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008060 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019425 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013856 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013443 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007304 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009348 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010855 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006871 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008736 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009953 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006654 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007264 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008687 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021448 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012989 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023217 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013588 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012638 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007871 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012197 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007464 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016186 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008920 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009231 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.006519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1774 %
Double Excitation Contribution (+/-): 0.6988 % / 2.1238 %
||T1||/||T2|| : 5.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.531442 |
| 2 2 | 2 1 | 226 | | -0.377024 |
| 3 3 | 1 1 | 256 | | -0.531442 |
| 3 3 | 2 1 | 257 | | 0.377024 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007326 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006953 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007435 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007774 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008342 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008777 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009734 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009131 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009912 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007385 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014386 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016116 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009278 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010704 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007400 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008192 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009664 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011189 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007005 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008128 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011305 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013152 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008006 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009359 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007326 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006953 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007435 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007774 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008342 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008777 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009734 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009131 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009912 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.007385 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014386 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016116 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009278 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010704 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007400 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008192 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009664 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011189 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007005 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008128 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011305 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013152 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008006 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009359 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009404 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022829 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013765 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024359 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014172 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013186 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008191 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012664 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007667 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016427 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008937 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009284 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.024755 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008016 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025252 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018838 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.027249 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011055 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.017488 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018184 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021735 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009680 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011350 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008827 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010703 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008016 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025252 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023512 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010265 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.020549 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014903 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012238 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015517 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006856 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018838 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.027249 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010265 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.020549 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013767 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009015 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007586 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011055 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.017488 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014903 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009015 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008394 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018184 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021735 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012238 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015517 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007586 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009680 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.011350 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006856 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008827 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010703 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007770 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009404 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022829 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.013765 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024359 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.014172 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013186 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008191 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012664 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007667 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016427 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008937 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.006720
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= 0.306208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257743 7.013545
2 0.301521 8.204795
3 0.306200 8.332121
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.067998969145876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3499 %
Double Excitation Contribution (+/-): 1.3003 % / 2.3498 %
||T1||/||T2|| : 5.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.807542 |
| 1 1 | 2 4 | 170 | | 0.367681 |
| 1 1 | 3 4 | 171 | | 0.296142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007872 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009737 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008612 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012233 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008303 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008096 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007973 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012115 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013376 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018134 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018281 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009466 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029359 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011675 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016770 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008683 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021638 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026975 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011672 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008137 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.013032 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009630 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012141 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010205 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008250 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010119 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.019126 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.020297 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.026096 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027934 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034950 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.038172 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022803 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024652 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029797 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034276 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013648 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016110 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014401 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016500 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008922 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011397 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008926 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010470 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012266 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014641 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016741 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009416 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010828 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012924 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015298 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009914 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010308 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012462 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013499 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.009125 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009646 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010978 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012532 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.008127 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008046 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.019126 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.020297 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.026096 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027934 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034950 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.038172 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022803 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024652 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029797 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034276 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013648 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016110 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014401 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016500 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008922 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011397 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008926 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010470 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012266 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014641 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016741 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009416 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010828 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012924 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015298 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009914 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010308 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012462 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013499 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.009125 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009646 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010978 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012532 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.008127 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.007642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3442 %
Double Excitation Contribution (+/-): 1.1320 % / 1.5238 %
||T1||/||T2|| : 6.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.513787 |
| 2 2 | 2 1 | 226 | | -0.380959 |
| 2 2 | 3 1 | 227 | | -0.207575 |
| 3 3 | 1 1 | 256 | | 0.513787 |
| 3 3 | 2 1 | 257 | | -0.380959 |
| 3 3 | 3 1 | 258 | | -0.207575 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006941 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006841 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007101 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007549 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008016 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008643 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009051 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009051 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009403 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006916 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007189 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014088 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015370 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009633 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010562 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007319 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007813 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006549 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009457 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010710 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007244 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008057 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011069 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012607 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008290 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009306 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006941 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006841 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007101 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007549 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008016 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.008643 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009051 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009051 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009403 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006916 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007189 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014088 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015370 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009633 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010562 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007319 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007813 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006549 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009457 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010710 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007244 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008057 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011069 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012607 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008290 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009306 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008687 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021448 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012989 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023217 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013588 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012638 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007871 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012197 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007464 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016186 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008920 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009231 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006689 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022580 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023126 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007883 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024543 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019083 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015631 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011353 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019425 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009348 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010855 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008736 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009953 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023126 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007883 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022014 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.019168 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010730 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013900 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006525 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013856 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013443 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006871 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006654 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007264 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024543 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019083 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.019168 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010730 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.013483 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008598 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007304 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015631 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011353 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013900 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006525 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008598 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008060 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019425 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013856 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013443 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007304 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009348 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010855 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006871 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008736 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009953 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006654 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007264 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008687 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021448 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012989 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023217 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013588 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012638 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007871 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012197 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007464 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016186 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008920 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009231 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.006519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1774 %
Double Excitation Contribution (+/-): 0.6988 % / 2.1238 %
||T1||/||T2|| : 5.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.531442 |
| 2 2 | 2 1 | 226 | | -0.377024 |
| 3 3 | 1 1 | 256 | | -0.531442 |
| 3 3 | 2 1 | 257 | | 0.377024 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007326 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006953 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007435 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007774 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008342 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008777 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009734 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009131 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009912 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007385 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014386 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016116 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009278 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010704 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007400 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008192 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009664 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011189 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007005 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008128 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011305 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013152 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008006 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009359 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007326 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006953 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007435 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007774 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008342 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008777 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009734 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009131 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009912 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.007385 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014386 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016116 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009278 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010704 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007400 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008192 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009664 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011189 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007005 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008128 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011305 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013152 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008006 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009359 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009404 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022829 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013765 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024359 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014172 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013186 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008191 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012664 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007667 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016427 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008937 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009284 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.024755 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008016 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025252 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018838 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.027249 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011055 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.017488 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018184 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021735 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009680 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011350 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008827 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010703 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008016 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025252 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023512 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010265 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.020549 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014903 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012238 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015517 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006856 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018838 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.027249 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010265 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.020549 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013767 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009015 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007586 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011055 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.017488 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014903 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009015 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008394 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018184 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021735 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012238 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015517 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007586 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009680 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.011350 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006856 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008827 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010703 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007770 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009404 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022829 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.013765 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024359 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.014172 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013186 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008191 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012664 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007667 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016427 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008937 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.006720
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= 0.301521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257781 7.014567
2 0.301534 8.205146
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.072665212166669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3604 %
Double Excitation Contribution (+/-): 1.2960 % / 2.3436 %
||T1||/||T2|| : 5.1455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.807605 |
| 1 1 | 2 4 | 170 | | 0.367667 |
| 1 1 | 3 4 | 171 | | 0.296148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007866 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009728 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008606 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012225 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008298 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008093 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007971 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012083 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013349 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018096 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018251 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009449 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029324 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011661 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016754 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008677 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021622 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026962 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011674 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008124 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.013016 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009623 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012136 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010194 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008244 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010115 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.019071 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.020240 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.026029 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027865 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034875 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.038094 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022757 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024606 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029761 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034237 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013639 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016098 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014392 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016491 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008920 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011395 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008904 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010445 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012239 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014612 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016710 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009398 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010809 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012909 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015281 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009891 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010285 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012439 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013475 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.009107 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009629 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010965 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012519 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.008116 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008039 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.019071 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.020240 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.026029 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027865 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034875 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.038094 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022757 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024606 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029761 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034237 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013639 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016098 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014392 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016491 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008920 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011395 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008904 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010445 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012239 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014612 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016710 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009398 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010809 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012909 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015281 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009891 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010285 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012439 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013475 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.009107 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009629 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010965 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012519 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.008116 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.007631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3495 %
Double Excitation Contribution (+/-): 1.1292 % / 1.5213 %
||T1||/||T2|| : 6.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.513819 |
| 2 2 | 2 1 | 226 | | -0.380960 |
| 2 2 | 3 1 | 227 | | -0.207566 |
| 3 3 | 1 1 | 256 | | 0.513819 |
| 3 3 | 2 1 | 257 | | -0.380960 |
| 3 3 | 3 1 | 258 | | -0.207566 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006938 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006826 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007088 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007534 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008002 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008626 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009034 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009036 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009390 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006908 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007181 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014069 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015352 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009623 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010552 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007312 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007806 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006545 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009450 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010702 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007239 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008053 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011063 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012601 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008287 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009303 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006938 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006826 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007088 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007534 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008002 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.008626 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009034 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009036 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009390 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006908 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007181 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014069 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015352 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009623 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010552 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007312 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007806 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006545 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009450 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010702 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007239 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008053 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011063 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012601 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008287 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009303 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008671 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021412 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012971 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023199 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013582 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012634 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007870 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012180 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007456 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016175 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008917 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009228 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006685 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022526 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023079 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007866 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024500 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019048 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015608 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011336 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018580 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019407 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009341 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010849 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008732 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009949 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023079 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007866 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021976 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.019142 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010713 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013882 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006517 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013845 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013433 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006869 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006652 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007261 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024500 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019048 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.019142 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010713 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.013471 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008590 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007301 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015608 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011336 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013882 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006517 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008590 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008051 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018580 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019407 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013845 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013433 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007301 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009341 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010849 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006869 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008732 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009949 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006652 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007261 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008671 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021412 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012971 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023199 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013582 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012634 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007870 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012180 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007456 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016175 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008917 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009228 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.006512
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257891 7.017572
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257892 7.017608
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 -107.116306433852415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4430 %
Double Excitation Contribution (+/-): 1.2584 % / 2.2986 %
||T1||/||T2|| : 5.2071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.807854 |
| 1 1 | 2 4 | 170 | | 0.367903 |
| 1 1 | 3 4 | 171 | | 0.296149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007848 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009681 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008575 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012201 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008288 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008107 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007980 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.011903 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013159 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.017865 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018061 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009358 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029080 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011586 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016663 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008649 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021539 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026911 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011707 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008047 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.012918 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009589 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012116 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010109 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008212 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010091 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018568 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019792 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025424 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027327 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034219 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.037478 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022357 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024249 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029454 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033943 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013592 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016053 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014322 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016428 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008916 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011391 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008718 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010196 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012018 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014346 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016463 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009235 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010664 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012786 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015164 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009678 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010102 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012206 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013256 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.008966 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009508 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010852 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012410 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007997 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007982 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018568 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019792 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025424 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027327 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034219 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.037478 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022357 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024249 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029454 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033943 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013592 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016053 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014322 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016428 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008916 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011391 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008718 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010196 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012018 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014346 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016463 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009235 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010664 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012786 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015164 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009678 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010102 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012206 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013256 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.008966 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009508 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010852 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012410 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007997 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.007544
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.329901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2461053416 6.6968670074
2 0.3234152048 8.8005753978
3 0.3279637502 8.9243476143
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.128093462993490
@@ 2 2 -107.050783599804220
@@ 2 3 -107.046235054405372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7945 %
Double Excitation Contribution : 9.2055 %
||T1||/||T2|| : 3.1406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.794821 |
| 1 2 | 2 1 | 126 | | 0.355668 |
| 1 2 | 3 1 | 127 | | 0.279881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.082950 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077336 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.073912 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.190572
Printed all double excitations greater than 0.060681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3232 %
Double Excitation Contribution : 8.6768 %
||T1||/||T2|| : 3.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.736024 |
| 2 1 | 2 4 | 95 | | 0.518973 |
| 2 1 | 3 4 | 96 | | 0.231436 |
| 2 1 | 4 4 | 97 | | 0.192552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.068244 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060866 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.069291 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191126
Printed all double excitations greater than 0.058913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4044 %
Double Excitation Contribution : 8.5956 %
||T1||/||T2|| : 3.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.204155 |
| 1 2 | 2 1 | 126 | | 0.652845 |
| 1 2 | 3 1 | 127 | | -0.480498 |
| 1 2 | 4 1 | 128 | | 0.331163 |
| 1 2 | 7 1 | 131 | | 0.283263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.068101 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.061869 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.058760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.058636
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= 0.327964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246112 6.697035
2 0.323420 8.800704
3 0.327968 8.924455
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.046231102082004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8017 %
Double Excitation Contribution : 9.1983 %
||T1||/||T2|| : 3.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.794849 |
| 1 2 | 2 1 | 126 | | 0.355696 |
| 1 2 | 3 1 | 127 | | 0.279887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.082905 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077314 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.073867 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.190580
Printed all double excitations greater than 0.060657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3298 %
Double Excitation Contribution : 8.6702 %
||T1||/||T2|| : 3.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.736076 |
| 2 1 | 2 4 | 95 | | 0.518971 |
| 2 1 | 3 4 | 96 | | 0.231443 |
| 2 1 | 4 4 | 97 | | 0.192544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.068205 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060847 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.069252 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191133
Printed all double excitations greater than 0.058890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4105 %
Double Excitation Contribution : 8.5895 %
||T1||/||T2|| : 3.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.204174 |
| 1 2 | 2 1 | 126 | | 0.652861 |
| 1 2 | 3 1 | 127 | | -0.480516 |
| 1 2 | 4 1 | 128 | | 0.331168 |
| 1 2 | 7 1 | 131 | | 0.283277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.068066 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.061852 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.058726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191218
Printed all double excitations greater than 0.058616
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= 0.323420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246118 6.697215
2 0.323426 8.800859
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.050773186658603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.794921 |
| 1 2 | 2 1 | 126 | | 0.355729 |
| 1 2 | 3 1 | 127 | | 0.279924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.082797 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077264 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.073740 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3450 %
Double Excitation Contribution : 8.6550 %
||T1||/||T2|| : 3.2487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.736164 |
| 2 1 | 2 4 | 95 | | 0.518976 |
| 2 1 | 3 4 | 96 | | 0.231478 |
| 2 1 | 4 4 | 97 | | 0.192547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.068095 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060799 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.069145 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058839
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246271 6.701361
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246271 6.701364
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.127928189134664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0859 %
Double Excitation Contribution : 8.9141 %
||T1||/||T2|| : 3.1966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.796146 |
| 1 2 | 2 1 | 126 | | 0.356256 |
| 1 2 | 3 1 | 127 | | 0.280229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.081123 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076474 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.071813 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059713
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.326259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2445828227 6.6554371603
2 0.3217342351 8.7548338852
3 0.3249662868 8.8427824843
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.129615981906241
@@ 2 2 -107.052464569513972
@@ 2 3 -107.049232517871729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6880 %
Double Excitation Contribution (+/-): 0.9650 % / 2.3470 %
||T1||/||T2|| : 5.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.809873 |
| 1 2 | 2 1 | 126 | | 0.377495 |
| 1 2 | 3 1 | 127 | | 0.281553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.041395 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038931 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.037604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7976 %
Double Excitation Contribution (+/-): 1.0098 % / 2.1927 %
||T1||/||T2|| : 5.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.746473 |
| 2 1 | 2 4 | 95 | | 0.540332 |
| 2 1 | 3 4 | 96 | | 0.248280 |
| 2 1 | 4 4 | 97 | | 0.209140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009033 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011378 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016043 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027361 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014052 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017199 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018077 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023173 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024505 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.031867 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034511 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019631 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.021100 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026887 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030828 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013556 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015686 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012796 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014680 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007804 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010042 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011749 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018703 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011216 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016601 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.015857 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023031 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009081 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015614 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018442 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021890 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.008228 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009620 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009396 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010806 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007760 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011684 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012417 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016279 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017323 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021386 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023437 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014629 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015681 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018896 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021753 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008117 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009742 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009356 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010695 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007607 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007633 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007550 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007632 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024420 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017300 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011526 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023977 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.027799 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.034316 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.015939 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.020968 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026602 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030973 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.013688 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015695 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012828 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.014745 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007920 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008430 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008660 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008046 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010147 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008102 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009239 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007314 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.007158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9324 %
Double Excitation Contribution (+/-): 0.8884 % / 2.1792 %
||T1||/||T2|| : 5.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.242785 |
| 1 2 | 2 1 | 126 | | 0.650033 |
| 1 2 | 3 1 | 127 | | -0.479123 |
| 1 2 | 4 1 | 128 | | 0.355083 |
| 1 2 | 7 1 | 131 | | 0.315531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009478 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.013678 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008686 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.012279 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008755 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.008966 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.012084 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.011694 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007634 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008038 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.009569 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.010147 |
| 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.007378 |
| 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.009099 |
| 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | -0.008393 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.010196 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.013362 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.010901 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.020307 |
| 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.007825 |
| 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.008186 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.009212 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.013076 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.015811 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.015595 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.021726 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.031671 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.019217 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.029791 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.018668 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.015854 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.007745 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.009322 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.008616 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.012213 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016756 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.024605 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015007 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.022717 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.013408 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012038 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.007094 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.010929 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.011386 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.014476 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015362 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.020551 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.021937 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.012060 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013177 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.016958 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.019045 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.009433 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.010957 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008038 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009500 |
| 2 1 1 1 | 5 19 2 4 | 36 187 | (+) 36492 | -0.007397 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.009159 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.010172 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.007369 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008670 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | 0.008053 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.011868 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.015959 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.011093 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015991 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.008805 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.008759 |
| 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | 0.007951 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.010043 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.010886 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012214 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015388 |
| 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.009487 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.011746 |
| 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | 0.007803 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009166 |
| 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007648 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.008710 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.012529 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.008203 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.010847 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008183 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.009687 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.009059 |
| 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007092 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.017887 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013453 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.008706 |
| 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007144 |
| 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.007206 |
| 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.007773 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.013482 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.010346 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007359 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.007693 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.013421 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.014909 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.018192 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.019686 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.025510 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.029397 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.014742 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.016457 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.021689 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.025448 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.013360 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.015597 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.010308 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.012589 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.007240 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | 0.007530 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009420 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.008969 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.014988 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007168 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010228 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.011981 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.008941 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.009757 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011538 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.014045 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | -0.007128 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | 0.007100 |
| 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.007030 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008876 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.012357 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007772 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.012411 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009152 |
| 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.007089 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.011144 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.007006
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= 0.324966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244568 6.655035
2 0.321720 8.754447
3 0.324970 8.842876
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.049229083357702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6880 %
Double Excitation Contribution (+/-): 0.9650 % / 2.3470 %
||T1||/||T2|| : 5.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.809872 |
| 1 2 | 2 1 | 126 | | 0.377495 |
| 1 2 | 3 1 | 127 | | 0.281553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.041394 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038931 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.037604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7976 %
Double Excitation Contribution (+/-): 1.0097 % / 2.1927 %
||T1||/||T2|| : 5.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.746499 |
| 2 1 | 2 4 | 95 | | 0.540344 |
| 2 1 | 3 4 | 96 | | 0.248294 |
| 2 1 | 4 4 | 97 | | 0.209139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009034 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011379 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011583 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016044 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027362 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014053 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017199 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018078 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023174 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024506 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.031868 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034512 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019632 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.021101 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026888 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030830 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013556 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015687 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012797 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014681 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007804 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010042 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011750 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018704 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007854 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011217 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016602 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.015856 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023032 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009082 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015614 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018442 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021891 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.008228 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009620 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009396 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010807 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007761 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011685 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012417 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016279 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017323 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021386 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023438 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014629 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015682 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018897 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021753 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008117 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009742 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009356 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010695 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007607 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007634 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007550 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007632 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024421 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017301 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011527 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023978 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.027800 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.034318 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.015941 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.020969 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026603 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030975 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.013687 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015695 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012829 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.014745 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007920 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008430 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008660 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008047 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010147 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008103 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009239 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007315 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.007158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9341 %
Double Excitation Contribution (+/-): 0.8878 % / 2.1781 %
||T1||/||T2|| : 5.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | -0.242803 |
| 1 2 | 2 1 | 126 | | 0.650043 |
| 1 2 | 3 1 | 127 | | -0.479128 |
| 1 2 | 4 1 | 128 | | 0.355076 |
| 1 2 | 7 1 | 131 | | 0.315529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009473 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.013669 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008683 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.012279 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008749 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.008961 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.012076 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.011688 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007629 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008035 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.009565 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.010145 |
| 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.007377 |
| 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.009099 |
| 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | -0.008388 |
| 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.010190 |
| 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.013355 |
| 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.010896 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.020300 |
| 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.007822 |
| 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.008184 |
| 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.009211 |
| 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.013073 |
| 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.015809 |
| 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.015589 |
| 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.021714 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.031656 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.019210 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.029787 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.018666 |
| 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.015853 |
| 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.007744 |
| 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.009322 |
| 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.008614 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.012208 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016750 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.024596 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015003 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.022714 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.013408 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012038 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.007095 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.010923 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.011380 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.014468 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015354 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.020540 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.021928 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.012055 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013172 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.016953 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.019042 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.009431 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.010956 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008037 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009501 |
| 2 1 1 1 | 5 19 2 4 | 36 187 | (+) 36492 | -0.007392 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.009153 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.010170 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.007369 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008670 |
| 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | 0.008047 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.011866 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.015953 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.011089 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015990 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.008804 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.008759 |
| 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | 0.007946 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.010038 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.010881 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012210 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015382 |
| 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.009482 |
| 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.011737 |
| 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | 0.007802 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009165 |
| 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007644 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.008708 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.012526 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.008200 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.010846 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008182 |
| 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.009682 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.009055 |
| 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007091 |
| 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.017879 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013449 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.008704 |
| 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007144 |
| 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.007206 |
| 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.007772 |
| 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.013480 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.010345 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007359 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.007690 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.013412 |
| 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.014899 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.018183 |
| 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.019676 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.025496 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.029383 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.014738 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.016451 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.021684 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.025443 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.013358 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.015595 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.010309 |
| 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.012589 |
| 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.007241 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | 0.007527 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009416 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.008965 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.014983 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007167 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010226 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.011980 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.008938 |
| 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.009754 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011536 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.014043 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | -0.007128 |
| 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | 0.007100 |
| 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.007030 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008874 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.012356 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007771 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.012409 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009151 |
| 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.007087 |
| 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.011141 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.007004
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= 0.321720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244599 6.655885
2 0.321749 8.755247
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.052449389916703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6949 %
Double Excitation Contribution (+/-): 0.9627 % / 2.3424 %
||T1||/||T2|| : 5.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.809912 |
| 1 2 | 2 1 | 126 | | 0.377511 |
| 1 2 | 3 1 | 127 | | 0.281559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.041339 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038902 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.037545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8039 %
Double Excitation Contribution (+/-): 1.0074 % / 2.1886 %
||T1||/||T2|| : 5.5035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.746551 |
| 2 1 | 2 4 | 95 | | 0.540352 |
| 2 1 | 3 4 | 96 | | 0.248280 |
| 2 1 | 4 4 | 97 | | 0.209115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009027 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007767 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011374 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007306 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007302 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007432 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007720 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011565 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013777 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016370 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016024 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008570 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027336 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010806 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014043 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017161 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018040 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023130 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024461 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.031813 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034458 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019604 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.021073 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026863 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030805 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013548 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015679 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012792 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014676 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007804 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010041 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008100 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009350 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010573 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011739 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018689 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011124 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014161 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017650 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011196 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016575 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.015831 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023002 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009070 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015596 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018427 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021875 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.008225 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009617 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009392 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010803 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007760 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011663 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012396 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016252 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017297 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021356 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023408 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014610 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015664 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018881 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021738 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008113 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009739 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009352 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010692 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007607 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007881 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007629 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007545 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007627 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008981 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019372 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024412 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010388 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017264 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011504 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023934 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.027750 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.034264 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.015918 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.020941 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026578 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030949 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.013680 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015688 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012824 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.014740 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007917 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008425 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008657 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008047 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010146 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008096 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009233 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007311 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.007151
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244696 6.658509
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.129503089825761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8073 %
Double Excitation Contribution (+/-): 0.9232 % / 2.2695 %
||T1||/||T2|| : 5.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.810222 |
| 1 2 | 2 1 | 126 | | 0.377972 |
| 1 2 | 3 1 | 127 | | 0.281471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.040443 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038461 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.036541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035736
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.329901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2461053416 6.6968670074
2 0.3234152048 8.8005753978
3 0.3279637502 8.9243476143
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.128093462993490
@@ 3 2 -107.050783599804220
@@ 3 3 -107.046235054405372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7945 %
Double Excitation Contribution : 9.2055 %
||T1||/||T2|| : 3.1406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.794821 |
| 1 3 | 2 1 | 142 | | 0.355668 |
| 1 3 | 3 1 | 143 | | 0.279881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.073912 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065323 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.082950 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.190572
Printed all double excitations greater than 0.060681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3232 %
Double Excitation Contribution : 8.6768 %
||T1||/||T2|| : 3.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.736024 |
| 3 1 | 2 4 | 95 | | 0.518973 |
| 3 1 | 3 4 | 96 | | 0.231436 |
| 3 1 | 4 4 | 97 | | 0.192552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.069291 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061788 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.068244 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191126
Printed all double excitations greater than 0.058913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4044 %
Double Excitation Contribution : 8.5956 %
||T1||/||T2|| : 3.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.204155 |
| 1 3 | 2 1 | 142 | | 0.652845 |
| 1 3 | 3 1 | 143 | | -0.480498 |
| 1 3 | 4 1 | 144 | | 0.331163 |
| 1 3 | 7 1 | 147 | | 0.283263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.068101 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.061869 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.058760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.058636
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= 0.327964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246112 6.697035
2 0.323420 8.800704
3 0.327968 8.924455
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.046231102082004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8017 %
Double Excitation Contribution : 9.1983 %
||T1||/||T2|| : 3.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.794849 |
| 1 3 | 2 1 | 142 | | 0.355696 |
| 1 3 | 3 1 | 143 | | 0.279887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.073867 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065301 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.082905 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.190580
Printed all double excitations greater than 0.060657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3298 %
Double Excitation Contribution : 8.6702 %
||T1||/||T2|| : 3.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.736076 |
| 3 1 | 2 4 | 95 | | 0.518971 |
| 3 1 | 3 4 | 96 | | 0.231443 |
| 3 1 | 4 4 | 97 | | 0.192544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.069252 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061768 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.068205 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191133
Printed all double excitations greater than 0.058890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4105 %
Double Excitation Contribution : 8.5895 %
||T1||/||T2|| : 3.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.204174 |
| 1 3 | 2 1 | 142 | | 0.652861 |
| 1 3 | 3 1 | 143 | | -0.480516 |
| 1 3 | 4 1 | 144 | | 0.331168 |
| 1 3 | 7 1 | 147 | | 0.283277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.068066 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.061852 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.058726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191218
Printed all double excitations greater than 0.058616
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= 0.323420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246118 6.697215
2 0.323426 8.800859
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.050773186658589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8187 %
Double Excitation Contribution : 9.1813 %
||T1||/||T2|| : 3.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.794921 |
| 1 3 | 2 1 | 142 | | 0.355729 |
| 1 3 | 3 1 | 143 | | 0.279924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.073740 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065246 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.082797 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3450 %
Double Excitation Contribution : 8.6550 %
||T1||/||T2|| : 3.2487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.736164 |
| 3 1 | 2 4 | 95 | | 0.518976 |
| 3 1 | 3 4 | 96 | | 0.231478 |
| 3 1 | 4 4 | 97 | | 0.192547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.069145 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061721 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.068095 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058839
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246271 6.701361
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246271 6.701364
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.127928189134664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0859 %
Double Excitation Contribution : 8.9141 %
||T1||/||T2|| : 3.1966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.796146 |
| 1 3 | 2 1 | 142 | | 0.356256 |
| 1 3 | 3 1 | 143 | | 0.280229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.071813 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064352 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.081123 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059713
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.326259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2445828227 6.6554371603
2 0.3217342351 8.7548338852
3 0.3249662868 8.8427824843
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.129615981906241
@@ 3 2 -107.052464569513958
@@ 3 3 -107.049232517871729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6880 %
Double Excitation Contribution (+/-): 0.9650 % / 2.3470 %
||T1||/||T2|| : 5.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.809873 |
| 1 3 | 2 1 | 142 | | 0.377495 |
| 1 3 | 3 1 | 143 | | 0.281553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.037604 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.041395 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7976 %
Double Excitation Contribution (+/-): 1.0098 % / 2.1927 %
||T1||/||T2|| : 5.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.746473 |
| 3 1 | 2 4 | 95 | | 0.540332 |
| 3 1 | 3 4 | 96 | | 0.248280 |
| 3 1 | 4 4 | 97 | | 0.209140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009033 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011378 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016043 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027361 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014052 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017300 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011526 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023977 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027799 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034316 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.015939 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.020968 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026602 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030973 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013688 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015695 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012828 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014745 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008046 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010147 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011749 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018703 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012417 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017323 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023437 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015681 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021753 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009742 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010695 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007607 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011216 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016601 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015857 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023031 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009081 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015614 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018442 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021890 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008228 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009620 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009396 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010806 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007760 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007550 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007632 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007633 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024420 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018077 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024505 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.034511 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.021100 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030828 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015686 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.014680 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010042 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007920 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009239 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008686 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008430 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008660 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017199 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023173 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.031867 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.019631 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026887 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.013556 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012796 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007804 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008102 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007314 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011684 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016279 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.021386 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014629 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018896 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008117 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.007158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9324 %
Double Excitation Contribution (+/-): 0.8884 % / 2.1792 %
||T1||/||T2|| : 5.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.242785 |
| 1 3 | 2 1 | 142 | | 0.650033 |
| 1 3 | 3 1 | 143 | | -0.479123 |
| 1 3 | 4 1 | 144 | | 0.355083 |
| 1 3 | 7 1 | 147 | | 0.315531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.007693 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.008966 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.011694 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008038 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.010147 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009478 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.013678 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008686 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.012279 |
| 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.007378 |
| 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.009099 |
| 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | -0.008393 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.010196 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.015595 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.021726 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.031671 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.019217 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.029791 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.018668 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.015854 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.007745 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.009322 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.008616 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | 0.007530 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009420 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.008969 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.014988 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007168 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010228 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.011981 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.011386 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015362 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.021937 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013177 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.019045 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.010957 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009500 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.012213 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016756 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.024605 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015007 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.022717 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.013408 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012038 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.007094 |
| 3 1 1 1 | 11 42 4 4 | 104 210 | (+) 41068 | -0.007397 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.009159 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.010172 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.007369 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008670 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.008805 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.008759 |
| 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.009487 |
| 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007648 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.012529 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.010847 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008183 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008876 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.012357 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007772 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.012411 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009152 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.009687 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.009059 |
| 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.007206 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.013362 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.010901 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.020307 |
| 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.007825 |
| 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.008186 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.009212 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.013076 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.015811 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.014909 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.019686 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.029397 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.016457 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.025448 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.015597 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.012589 |
| 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.007240 |
| 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | 0.007951 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.010886 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015388 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.009757 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.014045 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | -0.007128 |
| 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | 0.007100 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | 0.008053 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.011868 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.015959 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.011093 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015991 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.011746 |
| 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | 0.007803 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009166 |
| 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.007030 |
| 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007092 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.017887 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013453 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.008706 |
| 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007144 |
| 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.007089 |
| 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.007773 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.011144 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008788 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.013482 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.010346 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007359 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008755 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.018192 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.014476 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.010043 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007634 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.014742 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.012060 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.008941 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.009569 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.021689 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.016958 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011538 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.008203 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.013360 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.009433 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.013421 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.010929 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.012084 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.025510 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.020551 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012214 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.008710 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.010308 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.007006
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= 0.324966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244568 6.655035
2 0.321720 8.754447
3 0.324970 8.842876
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.049229083357702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6880 %
Double Excitation Contribution (+/-): 0.9650 % / 2.3470 %
||T1||/||T2|| : 5.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.809872 |
| 1 3 | 2 1 | 142 | | 0.377495 |
| 1 3 | 3 1 | 143 | | 0.281553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.037604 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.041394 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7976 %
Double Excitation Contribution (+/-): 1.0097 % / 2.1927 %
||T1||/||T2|| : 5.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.746499 |
| 3 1 | 2 4 | 95 | | 0.540344 |
| 3 1 | 3 4 | 96 | | 0.248294 |
| 3 1 | 4 4 | 97 | | 0.209139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009034 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011379 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011583 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016044 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027362 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014053 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017301 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011527 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023978 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027800 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034318 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.015941 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.020969 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026603 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030975 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013687 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015695 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012829 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014745 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008047 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010147 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011750 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018704 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007854 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012417 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017323 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023438 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015682 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021753 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009742 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010695 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007607 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011217 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016602 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015856 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023032 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009082 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015614 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018442 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021891 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008228 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009620 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009396 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010807 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007761 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007550 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007632 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007634 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024421 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018078 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024506 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.034512 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.021101 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030830 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015687 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.014681 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010042 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007920 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009239 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008687 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008430 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008660 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017199 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023174 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.031868 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.019632 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026888 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.013556 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012797 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007804 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008103 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007315 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011685 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016279 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.021386 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014629 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018897 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008117 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.007158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9341 %
Double Excitation Contribution (+/-): 0.8878 % / 2.1781 %
||T1||/||T2|| : 5.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | -0.242803 |
| 1 3 | 2 1 | 142 | | 0.650043 |
| 1 3 | 3 1 | 143 | | -0.479128 |
| 1 3 | 4 1 | 144 | | 0.355076 |
| 1 3 | 7 1 | 147 | | 0.315529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.007690 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.008961 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.011688 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008035 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.010145 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009473 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.013669 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008683 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.012279 |
| 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.007377 |
| 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.009099 |
| 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | -0.008388 |
| 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.010190 |
| 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.015589 |
| 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.021714 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.031656 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.019210 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.029787 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.018666 |
| 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.015853 |
| 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.007744 |
| 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.009322 |
| 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.008614 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | 0.007527 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009416 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.008965 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.014983 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007167 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010226 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.011980 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.011380 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015354 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.021928 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013172 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.019042 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.010956 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009501 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.012208 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016750 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.024596 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015003 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.022714 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.013408 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012038 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.007095 |
| 3 1 1 1 | 11 42 4 4 | 104 210 | (+) 41068 | -0.007392 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.009153 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.010170 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.007369 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008670 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.008804 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.008759 |
| 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.009482 |
| 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007644 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.012526 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.010846 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008182 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008874 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.012356 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007771 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.012409 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009151 |
| 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.009682 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.009055 |
| 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.007206 |
| 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.013355 |
| 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.010896 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.020300 |
| 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.007822 |
| 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.008184 |
| 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.009211 |
| 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.013073 |
| 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.015809 |
| 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.014899 |
| 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.019676 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.029383 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.016451 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.025443 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.015595 |
| 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.012589 |
| 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.007241 |
| 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | 0.007946 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.010881 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015382 |
| 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.009754 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.014043 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | -0.007128 |
| 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | 0.007100 |
| 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | 0.008047 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.011866 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.015953 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.011089 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015990 |
| 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.011737 |
| 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | 0.007802 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009165 |
| 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.007030 |
| 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007091 |
| 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.017879 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013449 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.008704 |
| 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007144 |
| 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.007087 |
| 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.007772 |
| 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.011141 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008787 |
| 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.013480 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.010345 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007359 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008749 |
| 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.018183 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.014468 |
| 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.010038 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007629 |
| 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.014738 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.012055 |
| 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.008938 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.009565 |
| 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.021684 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.016953 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011536 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.008200 |
| 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.013358 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.009431 |
| 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.013412 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.010923 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.012076 |
| 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.025496 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.020540 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012210 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.008708 |
| 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.010309 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.007004
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= 0.321720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244599 6.655885
2 0.321749 8.755247
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.052449389916688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6949 %
Double Excitation Contribution (+/-): 0.9627 % / 2.3424 %
||T1||/||T2|| : 5.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.809912 |
| 1 3 | 2 1 | 142 | | 0.377511 |
| 1 3 | 3 1 | 143 | | 0.281559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.037545 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.041339 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8039 %
Double Excitation Contribution (+/-): 1.0074 % / 2.1886 %
||T1||/||T2|| : 5.5035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.746551 |
| 3 1 | 2 4 | 95 | | 0.540352 |
| 3 1 | 3 4 | 96 | | 0.248280 |
| 3 1 | 4 4 | 97 | | 0.209115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009027 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007767 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011374 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007306 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007302 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007432 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007720 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011565 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013777 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016370 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016024 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008570 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027336 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010806 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014043 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017264 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011504 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023934 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027750 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034264 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.015918 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.020941 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026578 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030949 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013680 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015688 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012824 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014740 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008047 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010146 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008100 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009350 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010573 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011739 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018689 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011124 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014161 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017650 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012396 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017297 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023408 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015664 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021738 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009739 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010692 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007607 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011196 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016575 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015831 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023002 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009070 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015596 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018427 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021875 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008225 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009617 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009392 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010803 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007760 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007881 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007545 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007627 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007629 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008981 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019372 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024412 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010388 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018040 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024461 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.034458 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.021073 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030805 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015679 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.014676 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010041 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007917 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009233 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008683 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008425 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008657 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017161 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023130 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.031813 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.019604 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026863 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.013548 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012792 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007804 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008096 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007311 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011663 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016252 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.021356 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014610 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018881 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008113 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.007151
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244696 6.658509
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.129503089825761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8073 %
Double Excitation Contribution (+/-): 0.9232 % / 2.2695 %
||T1||/||T2|| : 5.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.810222 |
| 1 3 | 2 1 | 142 | | 0.377972 |
| 1 3 | 3 1 | 143 | | 0.281471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.036541 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.040443 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035736
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.384035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3084721596 8.3939544526
2 0.3098154536 8.4305073429
3 0.3817737171 10.3885912984
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.065726645043668
@@ 4 2 -107.064383351000316
@@ 4 3 -106.992425087488868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1822 %
Double Excitation Contribution : 8.8178 %
||T1||/||T2|| : 3.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.525207 |
| 2 3 | 2 1 | 97 | | -0.361979 |
| 3 2 | 1 1 | 65 | | 0.525207 |
| 3 2 | 2 1 | 66 | | -0.361979 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012341 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014575 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027592 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037852 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054144 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033942 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050138 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028163 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026486 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012885 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016030 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012882 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026674 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035612 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049187 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030570 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042944 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022684 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021258 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012806 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018025 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018876 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026015 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035800 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023975 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033958 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017285 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018342 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017005 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019853 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020001 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.032464 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016352 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022321 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026119 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026674 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035612 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.049187 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.030570 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042944 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022684 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021258 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014380 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020867 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012905 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015719 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018025 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018342 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012518 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015481 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014376 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015120 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017005 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019853 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020001 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032464 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016352 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022321 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026119 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018696 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024917 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032359 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022182 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029253 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013199 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014969 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015481 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014376 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012341 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014575 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012806 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027592 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037852 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054144 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033942 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050138 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028163 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026486 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018696 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024917 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.032359 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022182 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029253 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013199 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014380 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020867 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012905 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015719 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014217 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012518 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015120 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012885 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016030 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012882 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014969 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018876 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026015 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035800 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023975 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033958 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017285 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.190979
Printed all double excitations greater than 0.011878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3719 %
Double Excitation Contribution : 8.6281 %
||T1||/||T2|| : 3.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.527868 |
| 2 3 | 2 1 | 97 | | 0.360602 |
| 3 2 | 1 1 | 65 | | 0.527867 |
| 3 2 | 2 1 | 66 | | -0.360602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012384 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014634 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026746 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037265 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053900 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033749 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050139 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028248 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026507 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012897 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016038 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012910 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026746 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035716 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049396 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030685 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043173 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022856 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021377 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012886 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017938 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016922 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024591 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034751 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023373 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033432 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017108 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018113 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.017075 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019955 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020084 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032617 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011838 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016417 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022420 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026233 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026746 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035716 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049396 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.030685 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043173 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022856 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021377 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.014301 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020756 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012845 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015646 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017938 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018113 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012284 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013680 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013484 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015182 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017075 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019955 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020084 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032617 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011838 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016416 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022420 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026233 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018472 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024591 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032110 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021933 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029127 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013241 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014910 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013680 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013484 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012384 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014634 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012886 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026746 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037265 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.053900 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.033749 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050139 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028248 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026507 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018472 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024591 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032110 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021933 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029127 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013241 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014301 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020756 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012845 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015646 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013680 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012283 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.015182 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012897 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016038 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012910 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014910 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016922 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024591 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.034751 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023373 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033432 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017108 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.011749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1420 %
Double Excitation Contribution : 8.8580 %
||T1||/||T2|| : 3.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.401872 |
| 2 3 | 2 1 | 97 | | 0.502615 |
| 2 3 | 4 1 | 99 | | 0.193116 |
| 3 2 | 1 1 | 65 | | 0.401927 |
| 3 2 | 2 1 | 66 | | 0.502684 |
| 3 2 | 4 1 | 68 | | 0.193142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021750 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028471 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042926 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025023 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038885 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023730 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020216 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021119 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025666 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039138 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021593 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032990 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019834 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015950 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025160 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.024572 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036247 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.050476 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.032671 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047522 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026232 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.025420 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012430 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015514 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012190 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014584 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.015544 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012845 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015248 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013636 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017706 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014580 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.026373 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016831 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020062 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021116 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025662 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.039133 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021590 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032986 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019832 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015948 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.014345 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.015773 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.017981 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019201 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.030393 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016246 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.021597 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025156 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.025417 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012429 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015512 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012189 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013638 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017708 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014582 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.026377 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016833 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020065 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013802 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.022213 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034581 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.045301 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.029756 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040573 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020789 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.020490 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012465 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021747 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028467 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.042920 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025019 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038880 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023727 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020213 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.022210 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034577 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.045295 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.029752 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040567 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020786 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.014347 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.015775 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017983 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.019204 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.030397 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016248 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.021600 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014471 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017715 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013355 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017619 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013800 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.020487 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012463 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.024569 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036242 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.050469 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.032667 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047516 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026229 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014582 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.015542 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012843 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015246 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014470 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017713 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013353 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.011905
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= 0.381774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308478 8.394110
2 0.309819 8.430614
3 0.381779 10.388737
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.992419717206857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1892 %
Double Excitation Contribution : 8.8108 %
||T1||/||T2|| : 3.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.525228 |
| 2 3 | 2 1 | 97 | | -0.361994 |
| 3 2 | 1 1 | 65 | | 0.525229 |
| 3 2 | 2 1 | 66 | | -0.361994 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012337 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014572 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027571 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037826 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054112 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033924 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050123 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028157 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026481 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012883 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016029 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012882 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026651 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035585 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049154 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030551 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042929 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022679 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021254 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012805 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018022 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018866 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026002 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035782 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023965 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033950 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017283 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018338 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016992 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019838 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019989 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.032448 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016347 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022314 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026114 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026651 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035585 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.049154 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.030551 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042929 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022679 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021254 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014373 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020859 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012901 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015716 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018022 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018338 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012515 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015476 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014373 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015108 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016992 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019838 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019989 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032448 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016347 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022314 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026114 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018683 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024901 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032342 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022169 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029245 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013197 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014967 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015476 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014373 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012337 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014572 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012805 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027571 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037826 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054112 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033924 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050123 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028157 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026481 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018683 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024901 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.032342 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022169 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029245 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013197 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014373 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020859 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012901 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015716 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014213 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012515 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015108 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012883 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016029 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012882 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014967 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018866 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026002 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035782 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023965 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033950 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017283 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.011873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3792 %
Double Excitation Contribution : 8.6208 %
||T1||/||T2|| : 3.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.527904 |
| 2 3 | 2 1 | 97 | | 0.360601 |
| 3 2 | 1 1 | 65 | | 0.527904 |
| 3 2 | 2 1 | 66 | | -0.360601 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012381 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014631 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026723 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037238 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053868 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033732 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050123 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028242 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026504 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012896 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016039 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012912 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026723 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035688 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049363 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030667 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043158 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022850 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021374 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012886 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017934 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016909 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024574 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034731 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023360 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033420 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017104 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018108 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.017064 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019941 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020073 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032602 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011833 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016411 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022414 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026229 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026723 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035688 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049363 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.030668 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043158 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022850 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021374 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.014293 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020747 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012840 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015641 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017934 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018109 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012281 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013677 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013482 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015170 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017064 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019941 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020073 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032602 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011833 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016411 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022414 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026229 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018458 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024574 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032090 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021920 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029116 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013237 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014906 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013677 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013482 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012381 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014631 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012886 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026723 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037238 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.053869 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.033732 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050123 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028242 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026504 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018458 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024574 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032090 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021920 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029116 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013237 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014293 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020747 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012840 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015641 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013677 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012281 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.015170 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012896 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016039 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012912 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014906 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016909 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024574 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.034731 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023360 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033420 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017104 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.011744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1500 %
Double Excitation Contribution : 8.8500 %
||T1||/||T2|| : 3.2093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.401888 |
| 2 3 | 2 1 | 97 | | 0.502635 |
| 2 3 | 4 1 | 99 | | 0.193133 |
| 3 2 | 1 1 | 65 | | 0.401942 |
| 3 2 | 2 1 | 66 | | 0.502704 |
| 3 2 | 4 1 | 68 | | 0.193159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021729 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028445 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042896 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025006 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038872 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023725 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020212 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021097 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025640 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039107 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021579 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032977 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019828 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015946 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025155 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.024552 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036224 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.050446 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.032656 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047508 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026228 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.025415 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012429 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015512 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012189 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014578 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.015538 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012840 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015245 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013625 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017693 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014570 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.026359 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016824 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020057 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021094 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025636 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.039102 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021576 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032972 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019826 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015944 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.014335 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.015761 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.017967 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019191 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.030379 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016241 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.021591 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025152 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.025412 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012427 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015510 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012187 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013627 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017695 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014572 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.026363 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016827 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020060 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013800 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.022193 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034556 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.045272 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.029737 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040559 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020786 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.020487 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012463 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021726 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028441 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.042890 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025003 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038867 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023721 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020210 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.022190 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034552 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.045266 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.029733 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040553 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020783 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.014337 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.015763 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017969 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.019194 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.030383 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016243 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.021594 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014467 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017707 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013351 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017615 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013798 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.020484 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012461 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.024549 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036219 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.050440 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.032652 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047502 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026225 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014576 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.015536 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012838 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015243 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014466 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017704 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013349 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190945
Printed all double excitations greater than 0.011900
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= 0.309819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308551 8.396103
2 0.309880 8.432274
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.064318440917930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4041 %
Double Excitation Contribution : 8.5959 %
||T1||/||T2|| : 3.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.525942 |
| 2 3 | 2 1 | 97 | | -0.362321 |
| 3 2 | 1 1 | 65 | | 0.525942 |
| 3 2 | 2 1 | 66 | | -0.362321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012254 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014535 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026934 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037006 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053139 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033350 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049660 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028058 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026381 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012869 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016036 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012932 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025914 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034642 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048055 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.029901 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042409 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022576 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021142 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012806 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017956 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018526 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025546 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035209 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023632 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033658 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017225 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018267 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016537 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019394 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019620 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.031957 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016193 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022152 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026027 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025914 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034642 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.048055 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.029901 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042409 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022576 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021142 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014137 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020565 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012788 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015609 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017956 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018267 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012443 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015340 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014302 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014696 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016537 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019394 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019620 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031957 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016193 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022152 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026027 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018303 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024394 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031709 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021805 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028926 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013142 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014891 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015340 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014302 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012254 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014535 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012806 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026934 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037006 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.053139 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033350 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049660 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028058 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026381 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018303 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024394 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031709 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021805 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028926 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013142 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014137 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020565 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012788 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015609 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014074 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012443 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014696 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012869 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016036 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012932 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014891 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018526 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025546 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035209 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023632 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033658 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017225 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.011728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5997 %
Double Excitation Contribution : 8.4003 %
||T1||/||T2|| : 3.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.528581 |
| 2 3 | 2 1 | 97 | | 0.360911 |
| 3 2 | 1 1 | 65 | | 0.528581 |
| 3 2 | 2 1 | 66 | | -0.360911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012294 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014589 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011630 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025961 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036342 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052861 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033136 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049651 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028138 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026400 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012881 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016045 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012962 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025961 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034723 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048242 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030010 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042634 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022742 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021263 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012890 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017869 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016441 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024046 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034140 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023009 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033127 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017045 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018035 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016610 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019494 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.019699 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032108 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011703 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016254 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.011647 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022249 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026139 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025961 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034723 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.048242 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.030010 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042634 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022742 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021263 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.014060 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020459 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012728 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015534 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017869 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018035 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012225 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013548 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013431 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014756 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016610 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019494 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019699 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032108 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011703 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016254 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.011647 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022249 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026139 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018060 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024046 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031450 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021546 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028797 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013181 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014830 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013548 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013431 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012294 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014589 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011630 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012890 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025961 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036342 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.052861 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.033136 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049651 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028138 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026400 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018060 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024046 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.031450 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021546 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028797 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013181 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014060 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020459 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012728 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015534 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013548 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012225 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.014756 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012881 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016045 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012962 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014830 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016441 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024046 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.034140 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023009 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033127 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017045 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191416
Printed all double excitations greater than 0.011593
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308551 8.396091
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.065648131470354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4075 %
Double Excitation Contribution : 8.5925 %
||T1||/||T2|| : 3.2616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.525941 |
| 2 3 | 2 1 | 97 | | -0.362330 |
| 3 2 | 1 1 | 65 | | 0.525941 |
| 3 2 | 2 1 | 66 | | -0.362330 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012251 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014532 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026917 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036987 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053118 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033340 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049651 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028053 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026379 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012869 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016037 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012933 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025898 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034627 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048036 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.029894 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042402 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022572 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021143 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012808 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017954 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018520 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025536 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035203 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023626 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033657 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017223 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018267 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016532 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019383 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019612 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.031947 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016188 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022147 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026023 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025898 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034627 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.048036 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.029894 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042402 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022572 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021143 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014134 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020562 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012786 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015606 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017954 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018267 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012445 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015342 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014304 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014689 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016532 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019383 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019612 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031947 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016188 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022147 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026023 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018295 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024386 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031704 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021800 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028924 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013141 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014891 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015342 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014304 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012251 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014532 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012808 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026917 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036987 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.053118 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033340 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049651 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028053 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026379 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018295 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024386 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031704 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021800 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028924 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013141 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014134 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020562 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012786 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015606 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014078 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012445 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014689 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012869 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016037 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012933 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014891 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018520 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025536 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035203 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023626 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033657 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017223 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.191214
Printed all double excitations greater than 0.011725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.383181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3061742413 8.3314249149
2 0.3096032883 8.4247340303
3 0.3811532019 10.3717062186
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.068024563339932
@@ 4 2 -107.064595516338926
@@ 4 3 -106.993045602771858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0899 %
Double Excitation Contribution (+/-): 0.7225 % / 2.1876 %
||T1||/||T2|| : 5.7761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.531400 |
| 2 3 | 2 1 | 97 | | -0.376732 |
| 3 2 | 1 1 | 65 | | 0.531399 |
| 3 2 | 2 1 | 66 | | -0.376733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007356 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013388 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018660 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027031 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016928 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025217 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014233 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013363 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008111 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012275 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008328 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017061 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019426 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024243 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011380 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015036 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018498 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021461 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009755 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011433 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008899 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010671 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008044 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009396 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008749 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012684 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018057 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012069 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017447 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009010 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009479 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008046 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008590 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009027 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009982 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009354 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010118 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014679 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016397 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007496 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008284 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009767 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011291 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011370 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013218 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012275 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017061 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024243 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015036 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021461 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011433 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010671 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007511 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009440 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010860 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007065 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008187 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008044 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009396 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009479 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007657 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007685 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007201 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007660 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008046 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008590 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009027 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009982 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009354 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010118 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014679 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016397 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007496 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008284 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009767 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011291 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011370 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013218 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007651 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011451 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010551 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015839 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010908 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012421 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014830 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006845 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007658 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007657 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007685 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007356 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013388 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018660 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027031 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016928 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025217 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014233 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013363 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008328 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007651 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011450 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015839 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010908 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014830 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006845 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007511 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009440 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010860 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007065 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008187 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007201 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007660 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008111 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007658 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008749 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012684 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018057 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012069 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017447 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009010 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019427 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010550 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011380 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018498 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012421 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009755 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.006824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9689 %
Double Excitation Contribution (+/-): 0.7585 % / 2.2727 %
||T1||/||T2|| : 5.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.543143 |
| 2 3 | 2 1 | 97 | | 0.371525 |
| 3 2 | 1 1 | 65 | | 0.543137 |
| 3 2 | 2 1 | 66 | | -0.371522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007528 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014245 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019547 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027997 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017540 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025951 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014601 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013718 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008313 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012640 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008859 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017561 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.020390 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024915 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011952 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015441 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019367 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021976 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010106 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011673 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009280 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010896 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007930 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009258 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009631 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013260 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018350 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012237 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017453 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008931 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009435 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008260 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008811 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009258 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010248 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009589 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010358 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015047 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016794 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007659 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008458 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009985 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011543 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011619 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013504 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012640 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017561 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024915 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015441 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021977 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011673 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010896 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007441 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009342 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010736 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006973 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008081 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007930 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009258 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009435 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007846 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007415 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007394 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007854 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008260 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008811 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009258 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010248 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009589 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010358 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015047 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016794 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007659 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008458 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009985 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011543 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011619 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013504 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007645 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011484 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010852 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015764 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010923 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012786 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014680 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007557 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007846 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007415 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007528 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014246 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019547 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027997 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017540 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025952 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014601 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013718 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008859 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007645 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011484 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015764 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010923 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014680 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007441 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009342 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010736 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006973 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008081 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007395 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007854 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008313 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007557 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009631 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013260 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018350 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012237 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017453 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008931 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020390 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010852 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011952 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019367 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012787 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010106 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.006964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7325 %
Double Excitation Contribution (+/-): 0.9531 % / 2.3144 %
||T1||/||T2|| : 5.4410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.426063 |
| 2 3 | 2 1 | 97 | | 0.506334 |
| 2 3 | 4 1 | 99 | | 0.199821 |
| 3 2 | 1 1 | 65 | | 0.425949 |
| 3 2 | 2 1 | 66 | | 0.506190 |
| 3 2 | 4 1 | 68 | | 0.199766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011185 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015695 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022802 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013600 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020698 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012520 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010752 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010370 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024757 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014853 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019739 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020848 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014720 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012054 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016026 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017654 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009054 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010447 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007233 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008528 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.010837 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.012673 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013055 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017158 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.025281 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015905 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023756 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013241 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012725 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007796 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007884 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007600 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008566 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009364 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007312 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007744 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012749 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013964 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007726 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008930 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009169 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010635 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010373 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014857 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020853 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012057 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017659 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010450 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008530 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007240 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.007990 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008129 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009020 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008750 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009689 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.013520 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.015310 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007333 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008186 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009345 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010880 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.010840 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.012677 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012728 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007798 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008564 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009362 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007310 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007742 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012746 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013960 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007724 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008928 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009167 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010632 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012664 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015398 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.020273 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.022622 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007483 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014106 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017183 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020159 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008922 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010510 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008410 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010209 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011188 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015699 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022808 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013603 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020703 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012523 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010755 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024764 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012667 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015402 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.022628 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014110 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020165 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010513 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007238 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.007987 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008126 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009017 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008748 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009686 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.013516 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.015306 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007331 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008183 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009342 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010877 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009026 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008907 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010212 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013058 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017163 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.025288 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015910 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023763 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013245 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019745 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.020279 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014724 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007485 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007886 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007602 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009028 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016030 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017188 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008909 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009056 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008924 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007235 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.007230
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= 0.381153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306154 8.330872
2 0.309611 8.424934
3 0.381161 10.371906
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.993038259674961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0900 %
Double Excitation Contribution (+/-): 0.7225 % / 2.1875 %
||T1||/||T2|| : 5.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.531394 |
| 2 3 | 2 1 | 97 | | -0.376742 |
| 3 2 | 1 1 | 65 | | 0.531390 |
| 3 2 | 2 1 | 66 | | -0.376740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007356 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013386 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018658 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027029 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016927 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025216 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014233 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013363 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008111 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012273 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008325 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017059 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019424 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024240 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011379 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015035 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018497 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021459 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009755 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011433 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008899 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010670 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008044 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009396 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008750 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012685 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018059 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012070 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017449 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009011 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009479 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008045 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008590 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009026 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009981 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009353 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010118 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014678 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016396 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007496 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008283 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009766 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011290 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011369 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013217 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012273 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017059 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024240 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015035 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021459 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011433 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010670 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007512 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009441 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010861 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007065 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008187 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008044 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009396 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009479 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007657 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007685 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007200 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007659 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008045 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008590 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009026 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009981 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009353 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010118 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014678 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016395 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007496 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008283 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009766 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011290 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011369 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013217 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007653 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011452 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010552 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015841 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010909 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012422 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014831 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006846 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007658 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007657 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007685 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007356 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013386 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018658 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027029 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016927 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025216 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014233 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013363 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008325 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007653 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011452 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015841 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010909 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014831 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006846 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007512 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009441 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010861 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007065 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008187 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007200 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007659 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008111 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007658 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008750 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012685 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018059 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012071 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017449 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009011 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019425 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010552 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011379 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018497 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012422 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009755 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.006823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9714 %
Double Excitation Contribution (+/-): 0.7577 % / 2.2708 %
||T1||/||T2|| : 5.6585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.543173 |
| 2 3 | 2 1 | 97 | | 0.371497 |
| 3 2 | 1 1 | 65 | | 0.543173 |
| 3 2 | 2 1 | 66 | | -0.371497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007526 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014236 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019533 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027980 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017531 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025945 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014599 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013716 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008311 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012628 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008851 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017547 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.020374 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024900 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011942 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015432 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019358 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021970 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010104 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011671 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009277 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010894 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007928 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009256 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009624 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013253 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018340 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012231 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017447 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008928 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009433 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008253 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008804 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009251 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010241 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009584 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010353 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015040 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016788 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007657 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008455 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009982 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011540 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011617 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013502 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012628 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017547 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024900 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015432 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021970 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011671 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010894 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007437 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009337 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010731 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006971 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008078 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007928 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009256 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009433 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007846 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007413 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007389 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007848 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008253 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008804 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009251 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010241 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009584 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010353 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015040 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016788 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007657 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008455 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009982 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011540 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011617 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013502 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007638 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011476 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010842 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015755 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010918 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012780 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014676 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007555 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007846 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007413 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007526 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014236 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019533 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027980 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017531 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025945 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014599 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013716 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008851 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007638 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011476 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015755 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010918 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014676 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007437 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009337 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010731 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006971 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008078 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007389 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007848 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008311 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007555 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009624 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013253 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018340 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012231 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017447 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008928 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020374 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010842 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011942 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019358 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012780 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010104 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.006961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7356 %
Double Excitation Contribution (+/-): 0.9522 % / 2.3122 %
||T1||/||T2|| : 5.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.426087 |
| 2 3 | 2 1 | 97 | | 0.506328 |
| 2 3 | 4 1 | 99 | | 0.199823 |
| 3 2 | 1 1 | 65 | | 0.425973 |
| 3 2 | 2 1 | 66 | | 0.506184 |
| 3 2 | 4 1 | 68 | | 0.199769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011174 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015684 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022786 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013590 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020691 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012518 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010751 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010358 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024735 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014840 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019727 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020831 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014712 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012045 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016022 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017646 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009052 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010445 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007233 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008525 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.010834 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.012671 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013047 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017146 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.025266 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015895 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023748 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013238 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012721 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007794 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007881 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007599 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008559 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009358 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007308 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007739 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012742 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013957 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007723 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008927 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009167 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010632 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010361 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014844 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020837 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012048 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017651 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010448 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008528 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007235 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.007984 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008122 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009013 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008746 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009684 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.013514 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.015304 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007331 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008183 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009342 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010877 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.010837 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.012674 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012725 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007796 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008557 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009355 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007306 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007737 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012739 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013953 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007721 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008925 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009165 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010629 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012653 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015385 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.020260 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.022608 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007476 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014097 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017176 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020153 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008919 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010507 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008407 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010206 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011177 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015688 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022792 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013594 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020696 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012521 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010753 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024741 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012657 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015389 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.022615 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014102 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020158 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010510 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007233 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.007981 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008120 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009011 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008743 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009681 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.013510 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.015299 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007328 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008181 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009339 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010874 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009023 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008905 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010209 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013050 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017151 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.025273 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015900 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023755 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013242 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019732 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.020266 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014716 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007478 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007883 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007602 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009026 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016027 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017181 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008907 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009054 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008922 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007235 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.007227
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= 0.309611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306210 8.332406
2 0.309672 8.426596
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.064527096528906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1745 %
Double Excitation Contribution (+/-): 0.6998 % / 2.1256 %
||T1||/||T2|| : 5.8645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.531601 |
| 2 3 | 2 1 | 97 | | -0.376868 |
| 3 2 | 1 1 | 65 | | 0.531601 |
| 3 2 | 2 1 | 66 | | -0.376869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007329 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012983 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018184 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026494 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016608 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024953 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014167 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013297 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008107 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011809 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008037 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016518 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018872 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023643 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011074 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014679 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018203 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021174 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009687 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011369 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008833 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010603 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008004 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009357 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008491 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012389 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017730 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011873 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017281 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008973 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009433 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007785 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008354 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008793 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009750 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009141 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009922 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014402 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016134 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007405 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008197 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009671 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011197 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011311 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013161 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011809 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016518 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023643 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014679 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021174 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011369 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010603 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007385 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009277 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010705 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007003 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008127 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008004 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009356 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009433 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007561 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007641 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006961 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007445 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007785 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008354 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008793 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009750 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009141 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009922 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014402 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016134 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007405 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008197 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009671 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011197 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011311 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013161 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007361 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011125 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010273 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015484 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010695 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012241 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014653 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006812 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007612 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007561 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007641 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007329 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012983 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018184 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.026494 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016608 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024953 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014168 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013297 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008037 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007361 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011125 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015484 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010695 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014653 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006812 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007385 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009277 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010705 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007003 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008127 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006961 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007445 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008107 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007612 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008491 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012389 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017730 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011873 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017281 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008973 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018872 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010273 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011074 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018203 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012241 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009687 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0557 %
Double Excitation Contribution (+/-): 0.7343 % / 2.2100 %
||T1||/||T2|| : 5.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.543483 |
| 2 3 | 2 1 | 97 | | 0.371532 |
| 3 2 | 1 1 | 65 | | 0.543483 |
| 3 2 | 2 1 | 66 | | -0.371532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007501 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013895 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019092 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027455 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017220 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025686 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014536 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013653 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008308 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012171 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008557 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017015 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019817 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024310 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011634 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015079 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019064 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021686 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010038 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011610 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009211 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010827 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007886 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009215 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009437 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013000 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018026 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012045 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017282 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008890 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009387 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007990 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008567 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009016 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010009 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009372 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010157 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014763 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016525 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007568 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008371 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009888 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011448 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011561 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013448 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012171 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017015 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024310 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015079 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021686 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011610 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010827 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007311 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009174 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010574 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006909 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008017 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007886 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009215 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009387 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007767 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007374 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007149 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007632 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007990 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008567 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009016 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010009 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009372 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010157 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014763 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016525 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007568 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008371 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009888 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011448 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011561 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013448 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007361 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011170 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010561 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015412 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010716 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012598 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014501 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007509 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007767 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007374 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007501 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013895 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019092 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027455 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017220 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025686 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014536 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013653 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008557 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007361 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011170 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015412 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010716 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014501 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007311 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009174 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010574 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006909 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008017 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007149 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007632 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008308 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007509 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009437 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013000 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018026 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012045 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017282 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008890 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019817 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010561 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011634 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019064 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012598 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010038 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.006864
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306207 8.332313
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.067991943295624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1778 %
Double Excitation Contribution (+/-): 0.6989 % / 2.1233 %
||T1||/||T2|| : 5.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.531619 |
| 2 3 | 2 1 | 97 | | -0.376867 |
| 3 2 | 1 1 | 65 | | 0.531619 |
| 3 2 | 2 1 | 66 | | -0.376867 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007327 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012965 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018159 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026464 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016594 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024942 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014163 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013295 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008107 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011793 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008024 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016499 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018846 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023618 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011061 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014667 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018190 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021162 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009683 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011364 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008830 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010601 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008003 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009355 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008485 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012379 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017717 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011865 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017277 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008973 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009433 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007777 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008344 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008780 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009736 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009132 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009912 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014390 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016120 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007400 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008192 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009666 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011192 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011307 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013156 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011793 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016499 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023618 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014667 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021162 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011364 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010601 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007381 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009272 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010700 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007001 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008125 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008003 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009355 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009433 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007561 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007643 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006952 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007435 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007777 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008344 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008780 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009736 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009132 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009912 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014390 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016120 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007400 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008192 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009666 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011192 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011307 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013156 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007355 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011117 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010261 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015475 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010689 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012234 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014649 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006811 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007612 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007561 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007643 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007327 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012965 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018159 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.026464 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016594 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024942 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014163 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013295 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008025 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007355 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011117 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015475 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010689 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014649 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006811 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007381 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009272 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010700 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007001 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008125 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006952 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007435 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008107 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007612 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008485 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012379 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017717 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011865 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017277 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008973 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018846 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010261 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011061 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018190 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012234 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009683 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.197158
Printed all double excitations greater than 0.006720
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9908046130
Total MP2 energy: -107.3633949022
Total CC2 energy: -107.3677106611
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2238699 | 6.09181 | 49133.770 | 91.88 |
| ^1A1 | 2 | 0.2780865 | 7.56712 | 61032.933 | 92.17 |
| ^1A1 | 3 | 0.2835273 | 7.71517 | 62227.056 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2229309 | 6.06626 | 48927.666 | 96.76 |
| ^3A1 | 2 | 0.2735140 | 7.44270 | 60029.395 | 97.33 |
| ^3A1 | 3 | 0.2768727 | 7.53409 | 60766.539 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2137508 | 5.81646 | 46912.877 | 91.77 |
| ^1B1 | 2 | 0.2892603 | 7.87117 | 63485.301 | 91.99 |
| ^1B1 | 3 | 0.2944362 | 8.01202 | 64621.284 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2133233 | 5.80482 | 46819.042 | 96.99 |
| ^3B1 | 2 | 0.2883400 | 7.84613 | 63283.318 | 96.91 |
| ^3B1 | 3 | 0.2924259 | 7.95731 | 64180.063 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2137508 | 5.81646 | 46912.877 | 91.77 |
| ^1B2 | 2 | 0.2892603 | 7.87117 | 63485.301 | 91.99 |
| ^1B2 | 3 | 0.2944362 | 8.01202 | 64621.284 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2133233 | 5.80482 | 46819.042 | 96.99 |
| ^3B2 | 2 | 0.2883400 | 7.84613 | 63283.318 | 96.91 |
| ^3B2 | 3 | 0.2924259 | 7.95731 | 64180.063 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2780867 | 7.56713 | 61032.985 | 91.87 |
| ^1A2 | 2 | 0.2793015 | 7.60018 | 61299.594 | 92.12 |
| ^1A2 | 3 | 0.3443370 | 9.36989 | 75573.245 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2768706 | 7.53403 | 60766.066 | 97.18 |
| ^3A2 | 2 | 0.2790584 | 7.59357 | 61246.246 | 97.05 |
| ^3A2 | 3 | 0.3438959 | 9.35788 | 75476.421 | 96.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1438407320
2 ^1A1 -107.0896241556
3 ^1A1 -107.0841833311
1 ^3A1 -107.1447798103
2 ^3A1 -107.0941966122
3 ^3A1 -107.0908379339
1 ^1B1 -107.1539598658
2 ^1B1 -107.0784503446
3 ^1B1 -107.0732744251
1 ^3B1 -107.1543874093
2 ^3B1 -107.0793706466
3 ^3B1 -107.0752847759
1 ^1B2 -107.1539598658
2 ^1B2 -107.0784503446
3 ^1B2 -107.0732744251
1 ^3B2 -107.1543874093
2 ^3B2 -107.0793706466
3 ^3B2 -107.0752847759
1 ^1A2 -107.0896239176
2 ^1A2 -107.0884091589
3 ^1A2 -107.0233736193
1 ^3A2 -107.0908400911
2 ^3A2 -107.0886522294
3 ^3A2 -107.0238147810
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.3677106611
Total CCSD energy: -107.3632205164
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2648166 | 7.20603 | 58120.533 | 95.33 |
| ^1A1 | 2 | 0.3102701 | 8.44288 | 68096.416 | 95.22 |
| ^1A1 | 3 | 0.3260190 | 8.87143 | 71552.909 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2623182 | 7.13804 | 57572.196 | 98.36 |
| ^3A1 | 2 | 0.3014279 | 8.20227 | 66155.781 | 98.58 |
| ^3A1 | 3 | 0.3070557 | 8.35541 | 67390.935 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2495691 | 6.79112 | 54774.075 | 95.13 |
| ^1B1 | 2 | 0.3268659 | 8.89447 | 71738.775 | 95.37 |
| ^1B1 | 3 | 0.3299005 | 8.97705 | 72404.795 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2471002 | 6.72394 | 54232.226 | 98.39 |
| ^3B1 | 2 | 0.3245098 | 8.83036 | 71221.658 | 98.43 |
| ^3B1 | 3 | 0.3262594 | 8.87797 | 71605.671 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2495691 | 6.79112 | 54774.075 | 95.13 |
| ^1B2 | 2 | 0.3268659 | 8.89447 | 71738.775 | 95.37 |
| ^1B2 | 3 | 0.3299005 | 8.97705 | 72404.795 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2471002 | 6.72394 | 54232.226 | 98.39 |
| ^3B2 | 2 | 0.3245098 | 8.83036 | 71221.658 | 98.43 |
| ^3B2 | 3 | 0.3262594 | 8.87797 | 71605.671 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3102712 | 8.44291 | 68096.662 | 95.08 |
| ^1A2 | 2 | 0.3115338 | 8.47726 | 68373.755 | 95.31 |
| ^1A2 | 3 | 0.3840348 | 10.45012 | 84285.905 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3070547 | 8.35538 | 67390.707 | 98.49 |
| ^3A2 | 2 | 0.3111182 | 8.46596 | 68282.550 | 98.42 |
| ^3A2 | 3 | 0.3831806 | 10.42688 | 84098.431 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0984038788
2 ^1A1 -107.0529504144
3 ^1A1 -107.0372014700
1 ^3A1 -107.1009022855
2 ^3A1 -107.0617925983
3 ^3A1 -107.0561648194
1 ^1B1 -107.1136514650
2 ^1B1 -107.0363546055
3 ^1B1 -107.0333199950
1 ^3B1 -107.1161203115
2 ^3B1 -107.0387107634
3 ^3B1 -107.0369610706
1 ^1B2 -107.1136514650
2 ^1B2 -107.0363546055
3 ^1B2 -107.0333199950
1 ^3B2 -107.1161203115
2 ^3B2 -107.0387107634
3 ^3B2 -107.0369610706
1 ^1A2 -107.0529492902
2 ^1A2 -107.0516867639
3 ^1A2 -106.9791856713
1 ^3A2 -107.0561658593
2 ^3A2 -107.0521023222
3 ^3A2 -106.9800398671
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.3632205164
Total CC3 energy: -107.3741988046
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2596472 | 7.06536 | 56985.967 | 90.95 |
| ^1A1 | 2 | 0.3085497 | 8.39606 | 67718.834 | 91.71 |
| ^1A1 | 3 | 0.3209966 | 8.73476 | 70450.601 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2578924 | 7.01761 | 56600.832 | 96.44 |
| ^3A1 | 2 | 0.3015336 | 8.20515 | 66178.973 | 97.35 |
| ^3A1 | 3 | 0.3061998 | 8.33212 | 67203.095 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2462706 | 6.70136 | 54050.152 | 91.09 |
| ^1B1 | 2 | 0.3234256 | 8.80086 | 70983.718 | 91.35 |
| ^1B1 | 3 | 0.3279677 | 8.92446 | 71980.590 | 91.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2446957 | 6.65851 | 53704.501 | 96.81 |
| ^3B1 | 2 | 0.3217494 | 8.75525 | 70615.834 | 96.80 |
| ^3B1 | 3 | 0.3249697 | 8.84288 | 71322.609 | 96.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2462706 | 6.70136 | 54050.152 | 91.09 |
| ^1B2 | 2 | 0.3234256 | 8.80086 | 70983.718 | 91.35 |
| ^1B2 | 3 | 0.3279677 | 8.92446 | 71980.590 | 91.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2446957 | 6.65851 | 53704.501 | 96.81 |
| ^3B2 | 2 | 0.3217494 | 8.75525 | 70615.834 | 96.80 |
| ^3B2 | 3 | 0.3249697 | 8.84288 | 71322.609 | 96.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3085507 | 8.39609 | 67719.045 | 91.41 |
| ^1A2 | 2 | 0.3098804 | 8.43227 | 68010.878 | 91.60 |
| ^1A2 | 3 | 0.3817791 | 10.38874 | 83790.824 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3062069 | 8.33231 | 67204.637 | 97.18 |
| ^3A2 | 2 | 0.3096717 | 8.42660 | 67965.083 | 97.06 |
| ^3A2 | 3 | 0.3811605 | 10.37191 | 83655.069 | 96.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1145516303
2 ^1A1 -107.0656490897
3 ^1A1 -107.0532022457
1 ^3A1 -107.1163064339
2 ^3A1 -107.0726652122
3 ^3A1 -107.0679989691
1 ^1B1 -107.1279281891
2 ^1B1 -107.0507731867
3 ^1B1 -107.0462311021
1 ^3B1 -107.1295030898
2 ^3B1 -107.0524493899
3 ^3B1 -107.0492290834
1 ^1B2 -107.1279281891
2 ^1B2 -107.0507731867
3 ^1B2 -107.0462311021
1 ^3B2 -107.1295030898
2 ^3B2 -107.0524493899
3 ^3B2 -107.0492290834
1 ^1A2 -107.0656481315
2 ^1A2 -107.0643184409
3 ^1A2 -106.9924197172
1 ^3A2 -107.0679919433
2 ^3A2 -107.0645270965
3 ^3A2 -106.9930382597
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55178.819 17321.358
Date and time (Linux) : Thu Jan 23 03:20:02 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 19 minutes 46 seconds
Total wall time used in DALTON: 4 hours 48 minutes 44 seconds
Date and time (Linux) : Thu Jan 23 03:20:02 2020
Host name : nazare087.cluster
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