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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:31:46 2020
Host name : nazare066.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 0.75515130 Isotope 1
3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.248934 0.000000 1.000000 0.000000
IC 11.248934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44926.84 MHz ( 1.498598 cm-1)
@ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625
Time used in DERHAM is 0.10 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 2.88 seconds
Total CPU time used in HERMIT: 3.17 seconds
Total wall time used in HERMIT: 1.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383141 -2.508778 -1.594290 -0.715032 -0.181391
-0.106568
Huckel EWMO eigenvalues for symmetry : 2
-0.736844 -0.123156
Huckel EWMO eigenvalues for symmetry : 3
-0.736844 -0.123156
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:31:47 2020
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.91 seconds
WALL time used in FORMSUP is 0.54 seconds
@ 1 -106.878407388 1.84D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974246
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.964586247 8.85D-01 -8.62D-02 4 1 1 0
Virial theorem: -V/T = 2.013419
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.988310242 8.49D-02 -2.37D-02 4 1 1 0
Virial theorem: -V/T = 1.998729
@ MULPOP Li 0.54; F -0.54;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.989040176 1.90D-02 -7.30D-04 4 1 1 0
Virial theorem: -V/T = 1.999202
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 5 -106.989104728 3.58D-03 -6.46D-05 4 1 1 0
Virial theorem: -V/T = 1.999256
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 6 -106.989108199 8.31D-04 -3.47D-06 4 1 1 0
Virial theorem: -V/T = 1.999265
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -106.989108393 1.61D-04 -1.94D-07 4 1 1 0
Virial theorem: -V/T = 1.999267
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -106.989108397 3.21D-05 -4.21D-09 4 1 1 0
Virial theorem: -V/T = 1.999268
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -106.989108397 3.79D-06 -1.30D-10 4 1 1 0
Virial theorem: -V/T = 1.999267
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -106.989108397 8.43D-07 -1.90D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.989108397122 8.43D-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 -26.11463103 -2.41940012 -1.38719417 -0.50967229 -0.00568356
0.05079117 0.05487873 0.13524255 0.16792288 0.18379239
0.22454360 0.34728313 0.42332431 0.45802103 0.47297178
0.50726746 0.63092864 0.72288892 0.79379322 0.87866293
0.99645802 1.16413120 1.22195411 1.24399475
2 B1 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594
0.46090835 0.48894847 0.59217921 0.65931782 0.92605911
1.04228492 1.24675831 1.35207675 1.35970940 1.46748376
1.52690766 1.95137166 2.47063950 2.93450670 4.31850571
4.75166695
3 B2 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594
0.46090835 0.48894847 0.59217921 0.65931782 0.92605911
1.04228492 1.24675831 1.35207675 1.35970940 1.46748376
1.52690766 1.95137166 2.47063950 2.93450670 4.31850571
4.75166695
4 A2 0.16792288 0.45802103 0.50726746 0.99645802 1.22195411
1.24399475 1.33886806 1.98141043 2.19236179 4.84082610
5.77674412 12.12376316 12.12679057 15.21193147 15.53074176
31.77801741
E(LUMO) : -0.00568356 au (symmetry 1)
- E(HOMO) : -0.48481877 au (symmetry 3)
------------------------------------------
gap : 0.47913521 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.995 0.902
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.989108397122
@ Nuclear repulsion: 9.642857142857
@ Electronic energy: -116.631965539979
@ Final gradient norm: 0.000000843162
Date and time (Linux) : Thu Jan 23 07:31:48 2020
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0000 1.0033 -0.0517 -0.0188 0.0054 0.0105 0.0604
2 Li :s 0.0000 0.0177 0.0590 0.1539 0.1155 0.0724 -0.0238
3 Li :s 0.0001 0.0351 0.0731 0.2319 8.8081 5.4779 36.8828
4 Li :s 0.0002 -0.0066 0.0220 -0.1279 -15.6631 -9.3721 -65.8116
5 Li :s -0.0000 0.0004 -0.0007 0.0051 2.3750 1.3269 6.6747
6 Li :pz 0.0000 -0.0241 0.0330 0.0860 -0.0237 -0.0081 0.0336
7 Li :pz 0.0001 0.0310 0.0147 0.0823 -0.1413 0.2950 -0.0971
8 Li :pz -0.0000 0.0031 0.0030 -0.0230 -0.0405 -1.0594 0.6831
9 Li :pz 0.0000 -0.0007 -0.0004 -0.0003 -0.4287 1.4364 -0.3806
10 Li :dxx 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673
11 Li :dyy 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673
12 Li :dzz -0.0001 -0.0042 0.0086 0.0170 0.0022 -0.1137 -0.0829
13 Li :dxx -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468
14 Li :dyy -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468
15 Li :dzz 0.0002 -0.0088 -0.0079 0.0026 -0.0045 0.4702 0.4017
16 Li :dxx -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257
17 Li :dyy -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257
18 Li :dzz -0.0000 0.0008 -0.0015 -0.0068 1.7672 0.8533 7.1486
21 Li :fzzz -0.0000 -0.0035 0.0061 0.0075 0.0022 -0.0194 0.0096
22 Li :fxxz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080
23 Li :fyyz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080
24 Li :fzzz 0.0000 -0.0027 0.0012 -0.0070 -0.0052 0.0477 -0.0181
25 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105
26 Li :g500 0.0000 0.0006 0.0009 0.0020 -0.0136 0.0272 -0.0209
27 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285
28 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105
29 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285
30 Li :g500 -0.0000 0.0002 0.0016 0.0003 0.0037 -0.0318 -0.0171
31 F :s 1.0018 -0.0006 -0.0084 0.0006 0.0006 -0.0031 0.0017
32 F :s 0.0071 0.0330 0.9380 -0.0610 -0.0203 -0.0563 0.0169
33 F :s 0.0001 -0.0010 0.0077 -0.0096 -0.0085 0.0381 -0.0212
34 F :s -0.0025 -0.0000 -0.0112 0.0040 -0.0205 0.0648 -0.0311
35 F :s -0.0038 0.0093 -0.0423 -0.0724 0.1008 -0.4015 0.2140
36 F :pz -0.0018 -0.0198 -0.0332 -0.9329 0.0156 -0.0079 -0.0221
37 F :pz 0.0009 0.0027 0.0023 -0.0025 -0.0079 0.0455 -0.0178
38 F :pz 0.0008 -0.0101 -0.0058 0.0559 0.0356 -0.2015 0.0810
39 F :pz 0.0005 -0.0000 0.0138 -0.0297 -0.0308 0.1016 -0.0560
46 F :dxx 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214
47 F :dyy 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214
48 F :dzz 0.0003 0.0021 0.0106 0.0015 -0.0087 0.0406 -0.0192
52 F :fxxz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077
53 F :fyyz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077
54 F :fzzz -0.0000 0.0006 -0.0003 -0.0070 -0.0036 0.0206 -0.0086
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0545 0.0000 0.0689 0.0334 -0.0608 -0.0553 0.0000
2 Li :s 0.0842 0.0000 0.2981 0.1274 -0.0108 0.1286 0.0000
3 Li :s 27.8917 -0.0000 60.3364 -5.1096 -49.0518 -45.6398 -0.0000
4 Li :s -49.4933 0.0000-103.3456 5.5976 86.0953 83.2949 0.0000
5 Li :s 3.7167 -0.0000 6.6527 -0.5595 -4.3715 -3.8942 -0.0000
6 Li :pz -0.0055 -0.0000 -0.0452 0.0170 -0.0901 -0.0075 -0.0000
7 Li :pz -0.6223 0.0000 -0.3318 -3.6050 0.5963 3.3903 0.0000
8 Li :pz -1.6401 0.0000 1.1110 2.2190 1.5890 -0.9627 0.0000
9 Li :pz 0.8869 -0.0000 -0.4577 -0.7866 -0.5007 0.2751 -0.0000
10 Li :dxx -0.1597 0.4043 -0.0176 -0.2637 0.1159 -0.3851 0.8466
11 Li :dyy -0.1597 -0.4043 -0.0176 -0.2637 0.1159 -0.3851 -0.8466
12 Li :dzz 0.0675 -0.0000 -0.0946 0.2051 -0.2873 0.6252 -0.0000
13 Li :dxx 0.8180 -1.8149 0.1334 1.4199 -0.8002 1.5016 -3.9109
14 Li :dyy 0.8180 1.8149 0.1334 1.4199 -0.8002 1.5016 3.9109
15 Li :dzz -0.7808 0.0000 0.7706 -2.1416 2.3175 -1.5505 0.0000
16 Li :dxx 5.3276 0.9050 12.1402 -0.9811 -10.3764 -10.8146 0.8310
17 Li :dyy 5.3276 -0.9050 12.1402 -0.9811 -10.3764 -10.8146 -0.8310
18 Li :dzz 6.2484 -0.0000 11.7625 0.4397 -11.1733 -10.0483 -0.0000
19 Li :fxxz 0.0222 0.0146 0.0007 0.0833 -0.0389 -0.0442 -0.0792
20 Li :fyyz 0.0222 -0.0146 0.0007 0.0833 -0.0389 -0.0442 0.0792
21 Li :fzzz -0.0459 -0.0000 0.0432 -0.0251 0.0901 0.0527 -0.0000
22 Li :fxxz 0.1547 -0.0445 -0.1017 0.2258 -0.2896 -0.3739 0.2954
23 Li :fyyz 0.1547 0.0445 -0.1017 0.2258 -0.2896 -0.3739 -0.2954
24 Li :fzzz 0.1128 -0.0000 -0.0945 -0.0774 -0.2481 0.2109 -0.0000
25 Li :g500 -0.0459 0.1381 0.0128 -0.0881 0.0348 -0.1456 0.2953
26 Li :g500 -0.0919 -0.0000 0.0255 -0.1762 0.0697 -0.2912 -0.0000
27 Li :g500 0.0186 0.1380 -0.0231 0.0288 -0.1394 0.0097 0.2900
28 Li :g500 -0.0459 -0.1381 0.0128 -0.0881 0.0348 -0.1456 -0.2953
29 Li :g500 0.0186 -0.1380 -0.0231 0.0288 -0.1394 0.0097 -0.2900
30 Li :g500 0.0493 -0.0000 -0.0253 0.0783 -0.1489 0.2147 -0.0000
31 F :s 0.0002 -0.0000 0.0032 0.0153 0.0012 -0.0226 -0.0000
32 F :s 0.0656 -0.0000 -0.0030 -0.0652 0.1244 -0.1464 -0.0000
33 F :s -0.0012 -0.0000 -0.0413 -0.2186 0.0046 0.2789 -0.0000
34 F :s -0.1231 0.0000 -0.0227 -0.6210 0.2223 0.6256 0.0000
35 F :s 1.0346 0.0000 -0.0293 4.6525 -1.6380 -5.7286 -0.0000
36 F :pz -0.0491 0.0000 0.0612 -0.0917 -0.0799 0.0532 0.0000
37 F :pz 0.0540 -0.0000 -0.0655 -0.0751 -0.0944 -0.0189 -0.0000
38 F :pz -0.2168 0.0000 0.2820 0.3679 0.3868 0.0684 0.0000
39 F :pz -0.3149 -0.0000 0.0325 -1.3257 0.5078 1.2176 0.0000
43 F :dxx -0.0013 0.0002 -0.0026 -0.0173 0.0016 0.0207 0.0000
44 F :dyy -0.0013 -0.0002 -0.0026 -0.0173 0.0016 0.0207 -0.0000
45 F :dzz 0.0019 -0.0000 -0.0038 -0.0134 -0.0024 0.0206 -0.0000
46 F :dxx -0.0329 0.0018 -0.0302 -0.2711 0.0530 0.3072 -0.0033
47 F :dyy -0.0329 -0.0018 -0.0302 -0.2711 0.0530 0.3072 0.0033
48 F :dzz 0.0049 -0.0000 -0.0433 -0.2266 -0.0092 0.3028 -0.0000
52 F :fxxz 0.0203 0.0003 -0.0271 -0.0390 -0.0352 -0.0068 -0.0015
53 F :fyyz 0.0203 -0.0003 -0.0271 -0.0390 -0.0352 -0.0068 0.0015
54 F :fzzz 0.0190 -0.0000 -0.0275 -0.0415 -0.0343 -0.0061 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000
2 Li :px -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000
3 Li :px -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000
4 Li :px 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000
5 Li :dxz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000
6 Li :dxz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000
7 Li :dxz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000
8 Li :fxxx 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820
9 Li :fxyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459
10 Li :fxzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000
11 Li :fxxx 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630
12 Li :fxyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891
13 Li :fxzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000
14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071
15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212
16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000
17 F :px -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 0.0000
18 F :px 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 -0.0000
19 F :px 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 0.0000
20 F :px -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 -0.0000
23 F :dxz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000
27 F :fxxx -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003
28 F :fxyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009
29 F :fxzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0469 0.3355 -0.0083 -0.0679
2 Li :px 0.7841 -0.1306 1.3808 0.5248
3 Li :px -0.2957 2.3459 -0.0507 -0.0523
4 Li :px 0.0712 -0.6349 0.0048 0.0045
5 Li :dxz -1.7534 -0.1347 1.1864 -2.7334
6 Li :dxz 8.1103 0.4054 -3.0377 10.9240
7 Li :dxz -1.1360 -0.0247 0.8851 -1.0639
8 Li :fxxx 0.0545 0.1722 -0.0450 -0.0592
9 Li :fxyy 0.0545 0.1722 -0.0450 -0.0592
10 Li :fxzz -0.2734 0.2027 0.1667 0.3570
11 Li :fxxx -0.1726 -0.4861 -0.1155 0.0048
12 Li :fxyy -0.1726 -0.4861 -0.1155 0.0048
13 Li :fxzz 0.9638 -0.4803 0.6344 0.1996
14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369
17 F :px -0.3075 -0.0229 0.2654 0.3182
18 F :px -0.2775 0.0155 -0.7321 -0.5551
19 F :px 1.1728 -0.0582 3.3060 2.4964
20 F :px -1.4696 -0.0488 -3.7388 -2.2532
22 F :dxz -0.0077 -0.0013 0.0031 0.0120
23 F :dxz -0.0521 0.0172 0.1257 0.1123
24 F :fxxx -0.0033 -0.0001 -0.0137 -0.0102
25 F :fxyy -0.0033 -0.0001 -0.0137 -0.0102
26 F :fxzz -0.0044 0.0004 -0.0131 -0.0075
27 F :fxxx -0.1168 0.0050 -0.3347 -0.2467
28 F :fxyy -0.1168 0.0050 -0.3347 -0.2467
29 F :fxzz -0.1128 0.0052 -0.3369 -0.2640
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000
2 Li :py -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000
3 Li :py -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000
4 Li :py 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000
5 Li :dyz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000
6 Li :dyz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000
7 Li :dyz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000
8 Li :fxxy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459
9 Li :fyyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820
10 Li :fyzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000
11 Li :fxxy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891
12 Li :fyyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630
13 Li :fyzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000
14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212
15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071
16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000
17 F :py -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 -0.0000
18 F :py 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 0.0000
19 F :py 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 -0.0000
20 F :py -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 0.0000
23 F :dyz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000
27 F :fxxy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009
28 F :fyyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003
29 F :fyzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0469 0.3355 -0.0083 -0.0679
2 Li :py 0.7841 -0.1306 1.3808 0.5248
3 Li :py -0.2957 2.3459 -0.0507 -0.0523
4 Li :py 0.0712 -0.6349 0.0048 0.0045
5 Li :dyz -1.7534 -0.1347 1.1864 -2.7334
6 Li :dyz 8.1103 0.4054 -3.0377 10.9240
7 Li :dyz -1.1360 -0.0247 0.8851 -1.0639
8 Li :fxxy 0.0545 0.1722 -0.0450 -0.0592
9 Li :fyyy 0.0545 0.1722 -0.0450 -0.0592
10 Li :fyzz -0.2734 0.2027 0.1667 0.3570
11 Li :fxxy -0.1726 -0.4861 -0.1155 0.0048
12 Li :fyyy -0.1726 -0.4861 -0.1155 0.0048
13 Li :fyzz 0.9638 -0.4803 0.6344 0.1996
14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581
16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369
17 F :py -0.3075 -0.0229 0.2654 0.3182
18 F :py -0.2775 0.0155 -0.7321 -0.5551
19 F :py 1.1728 -0.0582 3.3060 2.4964
20 F :py -1.4696 -0.0488 -3.7388 -2.2532
22 F :dyz -0.0077 -0.0013 0.0031 0.0120
23 F :dyz -0.0521 0.0172 0.1257 0.1123
24 F :fxxy -0.0033 -0.0001 -0.0137 -0.0102
25 F :fyyy -0.0033 -0.0001 -0.0137 -0.0102
26 F :fyzz -0.0044 0.0004 -0.0131 -0.0075
27 F :fxxy -0.1168 0.0050 -0.3347 -0.2467
28 F :fyyy -0.1168 0.0050 -0.3347 -0.2467
29 F :fyzz -0.1128 0.0052 -0.3369 -0.2640
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8087 -1.6933 0.8038 3.0902 0.1002 0.0000 0.2199
2 Li :dxy 3.6297 7.8219 -3.7855 -11.5233 -0.4060 -0.0000 -0.8078
3 Li :dxy -1.8100 -1.6621 0.7366 1.4433 0.0480 0.0000 0.0866
4 Li :fxyz -0.0291 0.1585 0.3668 -0.1376 0.1209 -0.0000 1.5560
5 Li :fxyz 0.0889 -0.5909 -1.1364 0.0729 -0.1227 -0.0000 -1.0268
6 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 -0.2887 0.0721
7 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 0.2887 0.0721
8 Li :g500 -0.2760 -0.5800 0.3097 1.0941 -0.6251 0.0000 0.1046
10 F :dxy -0.0005 -0.0000 -0.0065 0.0015 0.0017 -0.0000 0.0110
11 F :dxy -0.0036 0.0067 -0.0167 0.0047 0.0433 -0.0000 0.0868
13 F :fxyz -0.0007 0.0031 0.0107 -0.0016 -0.0362 0.0000 0.0182
Orbital 8 9 10
1 Li :dxy -0.8184 -0.1765 0.1784
2 Li :dxy 9.9001 0.3098 -0.1920
3 Li :dxy -0.9555 -0.0148 0.0239
4 Li :fxyz -0.0131 -0.6033 0.3170
5 Li :fxyz -0.0044 0.0692 -0.1864
6 Li :g500 -1.0926 0.0115 0.0007
7 Li :g500 -1.0926 0.0115 0.0007
8 Li :g500 -1.1074 -0.4518 0.0947
9 F :dxy -0.0006 -0.0002 -0.0348
10 F :dxy 0.0035 0.1372 -0.0295
11 F :dxy 0.0380 1.3504 -0.0231
12 F :fxyz 0.0004 0.0002 -0.0922
13 F :fxyz -0.0071 0.0090 1.0515
14 F :g500 -0.0009 -0.0292 -0.0235
15 F :g500 -0.0009 -0.0292 -0.0235
16 F :g500 -0.0008 -0.0284 -0.0249
Total CPU time used in SIRIUS : 2.08 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Thu Jan 23 07:31:48 2020
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3611237810125516
Iter. 1: Coupled cluster CC2 energy : -107.3609820843379765
Iter. 2: Coupled cluster CC2 energy : -107.3642791689759264
Iter. 3: Coupled cluster CC2 energy : -107.3654060831827195
Iter. 4: Coupled cluster CC2 energy : -107.3652626136875341
Iter. 5: Coupled cluster CC2 energy : -107.3652447534814911
Iter. 6: Coupled cluster CC2 energy : -107.3652752754671269
Iter. 7: Coupled cluster CC2 energy : -107.3652798454879900
Iter. 8: Coupled cluster CC2 energy : -107.3652777453973783
Iter. 9: Coupled cluster CC2 energy : -107.3652776494332102
Iter. 10: Coupled cluster CC2 energy : -107.3652774999939510
Iter. 11: Coupled cluster CC2 energy : -107.3652774404922638
Iter. 12: Coupled cluster CC2 energy : -107.3652774794607154
Iter. 13: Coupled cluster CC2 energy : -107.3652774871382718
CC2 energy converged to within 0.10D-07 is -107.365277487138
Final 2-norm of the CC vector function: 7.75979257D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9891083971
Total MP2 energy: -107.3611237810
Total CC2 energy: -107.3652774871
+--------------------------------------------+
! 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 0.2290851381 6.2337237085
2 0.2864724935 7.7953130875
3 0.2922863608 7.9535164642
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.136192349080929
@@ 1 2 -107.078804993589344
@@ 1 3 -107.072991126295662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0204 %
Double Excitation Contribution : 7.9796 %
||T1||/||T2|| : 3.3959
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 | | 0.817446 |
| 1 1 | 2 4 | 170 | | 0.266291 |
| 1 1 | 3 4 | 171 | | -0.356608 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.067273 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064186 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.067273 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3393 %
Double Excitation Contribution : 7.6607 %
||T1||/||T2|| : 3.4718
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 | | -0.569364 |
| 2 2 | 2 1 | 226 | | 0.328384 |
| 3 3 | 1 1 | 256 | | 0.569364 |
| 3 3 | 2 1 | 257 | | -0.328384 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.056022 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.059638 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056022 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.059638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2705 %
Double Excitation Contribution : 8.7295 %
||T1||/||T2|| : 3.2335
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 | | 0.596252 |
| 2 2 | 2 1 | 226 | | -0.294281 |
| 3 3 | 1 1 | 256 | | 0.596252 |
| 3 3 | 2 1 | 257 | | -0.294281 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.061349 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.191071
Printed all double excitations greater than 0.059092
--------------------------
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 0.2282096485 6.2099004250
2 0.2816062238 7.6628951530
3 0.2851272524 7.7587072142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.137067838664748
@@ 1 2 -107.083671263292615
@@ 1 3 -107.080150234722865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7993 %
Double Excitation Contribution (+/-): 1.1685 % / 2.0322 %
||T1||/||T2|| : 5.4994
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 | | 0.832650 |
| 1 1 | 2 4 | 170 | | 0.277064 |
| 1 1 | 3 4 | 171 | | -0.365476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | 0.007448 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.008620 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009223 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.008465 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009560 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008661 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.012602 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009166 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.012236 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.008522 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010775 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012382 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019027 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016367 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008334 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.026868 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013879 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.015055 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008504 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021205 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026267 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008934 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.012765 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008481 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.008439 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007516 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007180 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.010782 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007207 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.009480 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.011253 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016393 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018606 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023175 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026354 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031242 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.034204 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.021700 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024103 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029801 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.032661 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.014935 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.016044 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016573 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017423 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008173 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008341 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011309 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012671 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.008424 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.008138 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007997 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.009042 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007859 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009181 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.010610 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.007270 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.009356 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.010443 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007569 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.009755 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.011416 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012459 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013657 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.009902 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.011270 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.012517 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.013696 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007233 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.007549 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016393 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018606 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023175 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026354 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031242 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.034204 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.021700 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024103 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029801 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.032661 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.014935 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.016044 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016573 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017423 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008173 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008341 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011309 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012671 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.008424 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.008138 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007997 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.009042 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007859 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009181 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.010610 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.007270 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.009356 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.010443 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007569 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.009755 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.011416 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012459 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013657 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.009902 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.011270 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.012517 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.013696 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007233 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.007549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.007156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4033 %
Double Excitation Contribution (+/-): 1.0402 % / 1.5564 %
||T1||/||T2|| : 6.1246
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 | | 0.561242 |
| 2 2 | 2 1 | 226 | | -0.350975 |
| 3 3 | 1 1 | 256 | | 0.561242 |
| 3 3 | 2 1 | 257 | | -0.350975 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007014 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007558 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.006697 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007175 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.006518 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007413 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007604 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010416 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011133 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008805 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009174 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014870 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015757 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008116 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008581 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.007011 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007632 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007534 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007792 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011048 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011734 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006839 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007216 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.013758 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014473 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008103 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008502 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006804 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007225 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007014 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007558 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.006697 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007175 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.006518 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007413 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007604 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.010416 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011133 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008805 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009174 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014870 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015757 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008116 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008581 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007011 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.007632 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007534 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.007792 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.011048 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011734 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006839 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007216 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013758 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.014473 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008103 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008502 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006804 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007225 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011653 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.024146 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015409 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024312 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.013438 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013441 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006589 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008342 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007132 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011064 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007845 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014164 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.007114 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008270 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022925 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021883 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010107 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023351 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.020966 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015104 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013301 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019464 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021179 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.010577 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.011675 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010367 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011671 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006742 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007533 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021883 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010107 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018206 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.014210 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009580 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011087 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006754 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011105 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012251 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007156 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023351 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.020966 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.014210 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009580 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008420 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015104 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013301 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011087 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006754 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019464 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021179 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011105 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012251 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.010577 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.011675 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010367 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011671 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007156 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006742 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007533 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011653 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.024146 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015409 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024312 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.013438 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013441 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006589 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008342 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007132 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011064 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007845 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.014164 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.007114 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.006446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2520 %
Double Excitation Contribution (+/-): 0.8137 % / 1.9343 %
||T1||/||T2|| : 5.9489
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 | | 0.576413 |
| 2 2 | 2 1 | 226 | | -0.341615 |
| 3 3 | 1 1 | 256 | | -0.576413 |
| 3 3 | 2 1 | 257 | | 0.341615 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007212 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007823 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006634 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.006904 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007395 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.006812 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007499 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.008008 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010663 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011697 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008963 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009559 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015249 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016367 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007819 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008514 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.007251 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007905 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007710 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008064 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011359 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012129 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006648 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007117 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014170 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014934 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007908 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008334 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.007022 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007431 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007212 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007823 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006634 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.006904 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.007395 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.006812 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007499 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008008 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010663 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011697 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.008963 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009559 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.015249 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016367 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007819 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008514 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007251 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007905 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007710 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008064 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011359 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012129 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006648 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007117 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014170 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014934 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007908 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008334 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | 0.007022 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.007431 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012450 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025367 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016123 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.025187 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.013874 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013859 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006784 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008578 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007339 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011217 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007902 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014028 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006959 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008121 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.025805 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010070 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024352 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020576 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.025996 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012959 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016840 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.020580 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021632 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011180 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.011801 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.011199 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011574 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007415 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007333 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010070 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024352 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019746 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009086 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.015048 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011916 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011473 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011705 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.020576 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.025996 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009086 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.015048 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008535 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012959 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016840 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011916 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.020580 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021632 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011473 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011705 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011180 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011801 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.011199 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011574 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007415 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007333 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012450 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025367 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.016123 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.025187 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013874 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013859 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006784 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008578 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007339 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.011217 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007902 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014028 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006959 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.006631
*******************************************************************************
--------------------------
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 0.2215315342 6.0281796930
2 0.2951824357 8.0323226692
3 0.3020126562 8.2181824253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.143745952892701
@@ 2 2 -107.070095051464136
@@ 2 3 -107.063264830895989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9523 %
Double Excitation Contribution : 8.0477 %
||T1||/||T2|| : 3.3802
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 | | 0.816658 |
| 1 2 | 2 1 | 126 | | 0.271810 |
| 1 2 | 3 1 | 127 | | -0.350399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061768 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.076798 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.070244 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066290 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.061618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.191784
Printed all double excitations greater than 0.056737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1058 %
Double Excitation Contribution : 7.8942 %
||T1||/||T2|| : 3.4158
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 | | 0.804204 |
| 2 1 | 2 4 | 95 | | -0.465002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.068253 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.063578 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.069646 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.064144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191944
Printed all double excitations greater than 0.056193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1390 %
Double Excitation Contribution : 7.8610 %
||T1||/||T2|| : 3.4236
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 | | 0.786339 |
| 1 2 | 3 1 | 127 | | 0.322398 |
| 1 2 | 4 1 | 128 | | -0.309315 |
| 1 2 | 7 1 | 131 | | 0.236968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.078745 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.068765 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.066403 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.059671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.191978
Printed all double excitations greater than 0.056075
*******************************************************************************
--------------------------
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 0.2210675955 6.0155552775
2 0.2942194306 8.0061179680
3 0.3000340342 8.1643413802
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.144209891638880
@@ 2 2 -107.071058056541588
@@ 2 3 -107.065243452955883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.9308 % / 1.9995 %
||T1||/||T2|| : 5.7556
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 | | 0.833199 |
| 1 2 | 2 1 | 126 | | 0.287867 |
| 1 2 | 3 1 | 127 | | -0.356370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.038242 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9367 %
Double Excitation Contribution (+/-): 1.0691 % / 1.9942 %
||T1||/||T2|| : 5.6254
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 | | 0.816874 |
| 2 1 | 2 4 | 95 | | -0.483331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007498 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009506 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007053 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008466 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008577 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012537 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008952 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008771 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008309 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012038 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008352 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010914 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013515 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019595 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015602 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007773 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.027389 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013893 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.013645 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016946 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.018476 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023181 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025157 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.031898 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.034590 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020408 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021965 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.029479 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.032240 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.015705 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.016673 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016011 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016901 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007824 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008013 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.010814 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012161 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008508 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008185 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007642 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008701 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009514 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008894 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014331 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007374 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008530 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011740 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014464 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007154 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008266 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013829 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.013510 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.017891 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009319 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013678 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016912 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017822 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007750 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008067 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009704 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009664 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007107 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008758 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009715 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012818 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014118 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016362 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.017875 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012331 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013319 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016150 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017632 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007594 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008165 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009106 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009582 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007068 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009500 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020233 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.025808 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.007947 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012262 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.017481 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014502 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024911 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.029951 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.034798 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.018699 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022050 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.030097 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.032440 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.015877 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.016656 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.016418 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016926 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.008035 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008006 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.011194 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.012202 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008653 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.008178 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007843 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0952 %
Double Excitation Contribution (+/-): 0.9259 % / 1.9789 %
||T1||/||T2|| : 5.7815
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 | | -0.209153 |
| 1 2 | 2 1 | 126 | | 0.791232 |
| 1 2 | 3 1 | 127 | | 0.317225 |
| 1 2 | 4 1 | 128 | | -0.331386 |
| 1 2 | 7 1 | 131 | | 0.264358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.036610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034087
*******************************************************************************
--------------------------
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 0.2215315342 6.0281796930
2 0.2951824357 8.0323226692
3 0.3020126562 8.2181824253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.143745952892743
@@ 3 2 -107.070095051464122
@@ 3 3 -107.063264830896031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9523 %
Double Excitation Contribution : 8.0477 %
||T1||/||T2|| : 3.3802
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 | | 0.816658 |
| 1 3 | 2 1 | 142 | | 0.271810 |
| 1 3 | 3 1 | 143 | | -0.350399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066290 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.061618 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061768 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.076798 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.070244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.191784
Printed all double excitations greater than 0.056737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1058 %
Double Excitation Contribution : 7.8942 %
||T1||/||T2|| : 3.4158
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 | | 0.804204 |
| 3 1 | 2 4 | 95 | | -0.465002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.069646 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.064144 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.068253 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.063578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191944
Printed all double excitations greater than 0.056193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1390 %
Double Excitation Contribution : 7.8610 %
||T1||/||T2|| : 3.4236
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 | | 0.786339 |
| 1 3 | 3 1 | 143 | | 0.322398 |
| 1 3 | 4 1 | 144 | | -0.309315 |
| 1 3 | 7 1 | 147 | | 0.236968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.078745 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.068765 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.066403 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.059671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.191978
Printed all double excitations greater than 0.056075
*******************************************************************************
--------------------------
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 0.2210675955 6.0155552775
2 0.2942194306 8.0061179680
3 0.3000340342 8.1643413802
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.144209891638923
@@ 3 2 -107.071058056541588
@@ 3 3 -107.065243452955926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.9308 % / 1.9995 %
||T1||/||T2|| : 5.7556
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 | | 0.833199 |
| 1 3 | 2 1 | 142 | | 0.287867 |
| 1 3 | 3 1 | 143 | | -0.356370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.038242 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9367 %
Double Excitation Contribution (+/-): 1.0691 % / 1.9942 %
||T1||/||T2|| : 5.6254
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 | | 0.816874 |
| 3 1 | 2 4 | 95 | | -0.483331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007498 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009506 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007053 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008466 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008577 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012537 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008952 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008771 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008309 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012038 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008352 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010914 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013515 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019595 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015602 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007773 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.027389 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013893 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.013645 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017481 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014502 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024911 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.029951 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.034798 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018699 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022050 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.030097 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.032440 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.015877 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.016656 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016418 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016926 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008035 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008006 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011194 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012202 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008653 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008178 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007843 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008697 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009514 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008894 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014331 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007374 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008530 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011740 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014464 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007154 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009715 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014118 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.017875 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013319 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017632 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008165 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009582 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007068 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008266 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013829 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013510 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.017891 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009319 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013678 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016912 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017822 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007750 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008067 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009704 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009664 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007107 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009500 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020233 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.025808 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.007947 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012262 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.018476 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025157 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.034590 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021965 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.032240 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.016673 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016901 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008013 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.012161 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.008185 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008701 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016946 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023181 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.031898 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020408 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.029479 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.015705 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.016011 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007824 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.010814 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.008508 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007642 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008758 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012818 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.016362 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.012331 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016150 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007594 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0952 %
Double Excitation Contribution (+/-): 0.9259 % / 1.9789 %
||T1||/||T2|| : 5.7815
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 | | -0.209153 |
| 1 3 | 2 1 | 142 | | 0.791232 |
| 1 3 | 3 1 | 143 | | 0.317225 |
| 1 3 | 4 1 | 144 | | -0.331386 |
| 1 3 | 7 1 | 147 | | 0.264358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.036610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034087
*******************************************************************************
--------------------------
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 0.2864727351 7.7953196616
2 0.2876819987 7.8282253956
3 0.3527076757 9.5976640759
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.078804751998177
@@ 4 2 -107.077595488485500
@@ 4 3 -107.012569811487964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0421 %
Double Excitation Contribution : 7.9579 %
||T1||/||T2|| : 3.4009
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 | | 0.568456 |
| 2 3 | 2 1 | 97 | | -0.327860 |
| 3 2 | 1 1 | 65 | | 0.568441 |
| 3 2 | 2 1 | 66 | | -0.327851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012422 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011546 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015460 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013108 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.014613 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031240 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040986 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054893 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035305 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049115 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.027108 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026797 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013064 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016348 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014260 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028112 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036632 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048634 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031100 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043422 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.023549 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023359 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011314 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.014922 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012631 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016059 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017831 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023517 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028176 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021120 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026242 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013112 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014835 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015845 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.023157 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.018907 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.032378 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.015640 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.015934 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012936 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023976 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.029519 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014684 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028113 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036633 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.048635 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.031101 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043422 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.023549 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023360 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016411 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013721 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016059 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014835 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013479 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015845 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023156 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018906 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032378 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015640 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.015934 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.012936 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023976 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.029518 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016408 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021803 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024995 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019517 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023306 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013044 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012423 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011546 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015461 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013109 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.014613 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011315 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014923 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012632 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031241 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040988 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054894 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035306 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049116 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.027108 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026797 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016408 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021804 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.024996 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019518 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023307 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014684 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016411 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013721 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.013480 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013065 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016349 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014261 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013045 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017831 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023518 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028177 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021121 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026243 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.011284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2864 %
Double Excitation Contribution : 7.7136 %
||T1||/||T2|| : 3.4589
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 | | -0.571540 |
| 2 3 | 2 1 | 97 | | 0.325219 |
| 3 2 | 1 1 | 65 | | 0.571696 |
| 3 2 | 2 1 | 66 | | -0.325309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012500 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011617 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015556 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013188 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.014701 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027810 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039368 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054591 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035048 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049317 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.027278 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026933 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013135 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016437 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014343 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027810 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036391 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048733 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031184 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043857 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.023786 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023597 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011447 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015105 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012740 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015931 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012685 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020725 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.027006 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020295 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025869 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012982 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014673 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015948 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023318 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019023 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032586 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015737 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016026 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.013024 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024120 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.029694 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.014767 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027801 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036381 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.048721 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.031176 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043844 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.023779 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023590 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.016273 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013616 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015926 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014668 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013568 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015952 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023324 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.019028 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032595 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015742 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.016031 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.013028 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024127 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.029703 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015662 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020725 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024546 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018914 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023341 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013034 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012497 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011613 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015552 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013185 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.014697 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011444 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015101 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012737 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027800 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.039357 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.054577 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.035039 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049303 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027270 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026925 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015656 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020718 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024539 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018910 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023336 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014770 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016277 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013620 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.013564 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013131 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016433 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.014339 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013031 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012679 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020718 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.026998 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020291 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025864 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.011109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution : 8.2686 %
||T1||/||T2|| : 3.3308
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 | | 0.347238 |
| 2 3 | 2 1 | 97 | | 0.550077 |
| 3 2 | 1 1 | 65 | | 0.347386 |
| 3 2 | 2 1 | 66 | | 0.550322 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021241 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023971 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037438 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020828 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.032303 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.019029 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017183 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018897 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020483 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033103 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.017507 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028470 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.016869 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014941 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.011936 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.028519 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.014355 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.026164 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041202 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.051675 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.035539 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047125 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025470 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026061 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012664 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015860 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013587 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012523 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.011952 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011762 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.017060 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.011724 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022180 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015017 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019144 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018896 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020472 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033083 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.017499 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028464 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.016861 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014933 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013100 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.015135 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.021533 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.018527 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.030798 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014900 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016051 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.011710 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.023618 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.028505 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.014349 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026049 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012658 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015853 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013582 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.017069 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.011727 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022185 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015023 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019156 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014799 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012750 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.014067 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.023155 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037203 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.045555 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.031922 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.041668 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.021995 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.022874 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014485 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012028 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021241 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023957 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037416 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020818 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032296 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019020 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017173 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.023149 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037188 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.045532 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.031906 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.041648 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.021985 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.013106 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.015143 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.021544 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.018537 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.030813 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014907 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016059 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.011715 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.023629 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013091 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.012514 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012208 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012997 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.011930 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014793 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012744 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.014062 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.022863 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014479 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012023 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.026156 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041186 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.051648 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.035521 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047103 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.025458 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012519 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.011949 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011759 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013090 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.012512 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012204 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.011502
*******************************************************************************
--------------------------
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 0.2851249595 7.7586448217
2 0.2874282690 7.8213210601
3 0.3521614719 9.5828011164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.080152527604852
@@ 4 2 -107.077849218153872
@@ 4 3 -107.013116015216553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2520 %
Double Excitation Contribution (+/-): 0.8137 % / 1.9343 %
||T1||/||T2|| : 5.9489
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 | | 0.576406 |
| 2 3 | 2 1 | 97 | | -0.341686 |
| 3 2 | 1 1 | 65 | | 0.576368 |
| 3 2 | 2 1 | 66 | | -0.341664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007211 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007822 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006632 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.006902 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007394 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013691 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019497 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027261 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017544 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024851 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013739 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013586 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006637 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008315 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007228 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012110 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010065 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017296 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.020574 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024095 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012959 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015418 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020581 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021971 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.011180 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011935 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011197 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011844 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007413 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007592 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007910 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008336 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010323 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.013965 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010329 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013634 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006853 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007723 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007499 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008008 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010663 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011697 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008964 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.009560 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015251 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016368 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007251 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007906 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007711 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008065 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011359 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012130 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014169 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.014933 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007021 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007430 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012111 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017297 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024097 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015419 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021971 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011935 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011845 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007822 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008516 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006650 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007120 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007911 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008337 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007723 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006811 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007498 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008007 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010662 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011696 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008963 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009560 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015250 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016368 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007251 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007905 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007711 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008064 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011359 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012129 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014168 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.014931 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009427 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009090 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012307 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009493 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011475 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012106 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006790 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007211 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007822 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006633 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.006903 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.007394 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007593 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013693 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019499 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027263 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017545 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024852 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.013740 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013587 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010065 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009427 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012308 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009494 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012106 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.007021 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007430 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007822 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008516 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006650 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007119 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.006811 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006638 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008316 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007229 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006790 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010324 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013965 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010330 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013634 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006853 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.020575 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009091 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012959 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020582 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011475 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007414 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011180 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.006631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1186 %
Double Excitation Contribution (+/-): 0.8448 % / 2.0365 %
||T1||/||T2|| : 5.8057
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 | | -0.585723 |
| 2 3 | 2 1 | 97 | | 0.334071 |
| 3 2 | 1 1 | 65 | | 0.585841 |
| 3 2 | 2 1 | 66 | | -0.334147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007345 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007969 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007028 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007531 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015854 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020886 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.028192 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018143 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025401 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014019 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013860 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008473 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007367 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012627 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010602 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017915 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.021443 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024732 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013476 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015783 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.021293 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.022326 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.011434 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.012137 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011483 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012024 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007619 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007685 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007766 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008180 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008760 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011508 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014224 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010522 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013480 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007605 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007657 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008169 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010881 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011944 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009145 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009744 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015559 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016692 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007389 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008062 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007853 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008210 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011572 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012356 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014435 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015212 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.007148 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.007565 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012625 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017912 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024727 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015780 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.022321 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012135 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012021 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007687 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008356 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006991 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007764 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008178 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007603 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006949 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007659 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008171 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010883 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011946 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.009147 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009747 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015562 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016696 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007391 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008063 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007855 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008212 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011574 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012359 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014437 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015215 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009768 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009268 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012243 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009605 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011648 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011787 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007343 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007968 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007027 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007530 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007684 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015852 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020882 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028186 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018139 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025396 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014016 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013857 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010600 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009766 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012239 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009603 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011784 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.007149 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007567 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007688 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008357 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006993 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.006948 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008472 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007365 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008760 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011506 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014220 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010520 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013478 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021438 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009265 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013473 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.021289 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011646 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007618 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011432 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.006790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8928 %
Double Excitation Contribution (+/-): 0.9794 % / 2.1278 %
||T1||/||T2|| : 5.5842
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 | | 0.367490 |
| 2 3 | 2 1 | 97 | | 0.556536 |
| 3 2 | 1 1 | 65 | | 0.367699 |
| 3 2 | 2 1 | 66 | | 0.556892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009917 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014751 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019858 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011704 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017124 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010041 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009100 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008680 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022567 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012917 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016534 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017565 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011769 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009958 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013969 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015095 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008254 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008897 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007179 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007916 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.013631 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.014401 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.007248 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014851 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017952 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.025968 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016906 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023773 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012882 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013137 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008072 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008254 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009007 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010990 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011731 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007451 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007967 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009605 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010138 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008677 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012909 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017553 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009952 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015090 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008892 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007911 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007633 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009960 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010869 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008576 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009336 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014395 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.015546 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007513 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007681 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008094 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.011095 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011918 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.013622 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.014391 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.007243 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013129 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008066 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008259 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009013 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010994 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011735 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007456 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007971 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009613 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010146 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.007475 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.007105 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013327 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015925 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.020665 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.022873 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009677 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015075 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019581 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.021014 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.010287 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.011120 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.010812 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011524 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007284 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007376 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009912 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014742 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019845 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011698 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017118 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010034 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009094 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022553 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013320 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015915 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.022858 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015064 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.021000 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.011112 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007638 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009967 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010877 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008582 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009342 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014405 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.015557 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007519 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007686 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008100 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.011103 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011926 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.007470 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.007100 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011517 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007371 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014843 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017940 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.025951 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016894 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023756 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012873 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016524 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.020649 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011763 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.009668 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013963 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019567 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007278 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008248 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.010281 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007174 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.010805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.007051
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 : -107.3652774871382718
Iter. 1: Coupled cluster CCSD energy : -107.3556213421925776
Iter. 2: Coupled cluster CCSD energy : -107.3594693791459207
Iter. 3: Coupled cluster CCSD energy : -107.3614860905338588
Iter. 4: Coupled cluster CCSD energy : -107.3613201623679885
Iter. 5: Coupled cluster CCSD energy : -107.3612550874677396
Iter. 6: Coupled cluster CCSD energy : -107.3612397443322095
Iter. 7: Coupled cluster CCSD energy : -107.3612316649004441
Iter. 8: Coupled cluster CCSD energy : -107.3612280129626129
Iter. 9: Coupled cluster CCSD energy : -107.3612284467960620
Iter. 10: Coupled cluster CCSD energy : -107.3612284478306691
CCSD energy converged to within 0.10D-07 is -107.361228447831
Final 2-norm of the CC vector function: 9.76718970D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.3652774871
Total CCSD energy: -107.3612284478
+--------------------------------------------+
! 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 0.2698066435 7.3418122376
2 0.3177225565 8.6456705572
3 0.3336693735 9.0796055224
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.091421804369432
@@ 1 2 -107.043505891326106
@@ 1 3 -107.027559074293848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3713 %
Double Excitation Contribution : 4.6287 %
||T1||/||T2|| : 4.5392
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 | | 0.806119 |
| 1 1 | 2 4 | 170 | | 0.299293 |
| 1 1 | 3 4 | 171 | | -0.370970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.044826 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.046424 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.046424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2619 %
Double Excitation Contribution : 4.7381 %
||T1||/||T2|| : 4.4839
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 | | -0.536868 |
| 2 2 | 2 1 | 226 | | 0.369708 |
| 3 3 | 1 1 | 256 | | 0.536868 |
| 3 3 | 2 1 | 257 | | -0.369708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.009564 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009105 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.012271 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.010506 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.011691 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.008888 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.012518 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.011205 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.020743 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.013614 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.009876 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.010719 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.008893 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016829 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012044 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021687 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.014802 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.011280 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.009564 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009105 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.012271 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010506 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.011691 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.008888 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.012518 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.011205 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.020743 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013614 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.009876 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.010719 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.008893 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016829 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012044 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021687 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.014802 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.011280 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.015335 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033577 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.039072 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.027584 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.040150 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.022264 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.024079 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012191 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015723 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013313 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.009826 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.016401 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.030339 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.023841 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.028637 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013714 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017088 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.011210 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.010996 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.015037 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014953 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011296 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.009865 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.023520 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.015787 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.029375 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.017024 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.017783 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.008996 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012024 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010061 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.009865 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.012781 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.009073 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.019398 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.010118 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012199 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.023520 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.012781 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.015787 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.009073 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029375 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.019398 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.017024 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.010118 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.017783 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012199 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.008996 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012024 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010061 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.015335 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033577 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.039072 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.027584 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.040150 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.022264 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.024079 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012191 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015723 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013313 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.009826 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.016401 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.030339 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.023841 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028637 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013714 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017088 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.011210 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.010996 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.015037 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014953 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011296 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010449 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010512 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010512 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.008707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1256 %
Double Excitation Contribution : 4.8744 %
||T1||/||T2|| : 4.4176
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 | | 0.596818 |
| 2 2 | 2 1 | 226 | | -0.312708 |
| 3 3 | 1 1 | 256 | | 0.596818 |
| 3 3 | 2 1 | 257 | | -0.312708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.010416 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.010036 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.013440 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011535 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012902 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.009063 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.012813 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.011845 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.022274 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.010235 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.010736 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.011387 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009996 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.018225 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.009477 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023754 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.011895 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.012464 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.010416 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010036 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013440 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.011535 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012902 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.009063 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.012813 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.011845 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.022274 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.010235 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.010736 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.011387 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009996 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.018225 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.009477 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.023754 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.011895 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.012464 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016922 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.034112 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.040298 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.028113 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.042876 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.024613 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.026172 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013350 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017212 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014921 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.010995 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013691 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.022876 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.018073 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.022075 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011158 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.013647 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009129 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.027410 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.027289 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031818 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.021913 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.032991 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.018934 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.019617 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009861 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013079 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011240 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.027289 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021739 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.017436 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.014069 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016509 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.010022 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.031818 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.017436 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.021913 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.014069 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.032991 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016509 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018934 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.019617 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.010022 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009861 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013079 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011240 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016922 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.034112 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.040298 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.028113 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.042876 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.024613 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.026172 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013350 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017212 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014921 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010995 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013691 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.022876 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.018073 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.022075 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.011158 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013647 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009129 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.011571 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011571 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011571 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.011571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.008831
--------------------------
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 0.2675772030 7.2811460768
2 0.3085301187 8.3955315998
3 0.3143774319 8.5546450872
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.093651244826887
@@ 1 2 -107.052698329148697
@@ 1 3 -107.046851015899975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3575 %
Double Excitation Contribution (+/-): 0.4887 % / 1.1538 %
||T1||/||T2|| : 7.7384
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 | | 0.806242 |
| 1 1 | 2 4 | 170 | | 0.308398 |
| 1 1 | 3 4 | 171 | | -0.375639 |
| 1 1 | 6 4 | 174 | | 0.198599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.005687 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006342 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.005387 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006217 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007219 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006934 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.010010 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.007500 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010174 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007208 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.005861 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.007507 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.011663 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.010434 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.005575 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.019241 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.009903 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.011103 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.006881 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.016759 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.022356 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.007484 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011867 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006656 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.007392 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.006244 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.008492 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.005339 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.008600 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.005784 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008077 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010470 |
| 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.005781 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005533 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005795 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007768 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009205 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011738 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014000 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.016973 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.020057 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.012403 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.014720 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.019125 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.023275 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.009822 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.011786 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011483 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013729 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005806 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006782 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008173 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010585 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005844 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006345 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005734 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007696 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.005271 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.006024 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.007696 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.005446 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007050 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008953 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.005241 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.005618 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.006699 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007642 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.009064 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.006264 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.007412 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.008860 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.010801 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.005477 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.006519 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005673 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005795 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007768 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009205 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011738 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014000 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.016973 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.020057 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.012403 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.014720 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.019125 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.023275 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.009822 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.011786 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011483 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013729 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005806 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006782 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008173 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010585 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005844 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006345 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005734 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007696 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.005271 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.006024 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.007696 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.005446 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007050 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008953 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.005241 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.005618 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.006699 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007642 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.009064 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.006264 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.007412 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.008860 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.010801 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.005477 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.006519 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.005126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.4985 % / 0.8967 %
||T1||/||T2|| : 8.4070
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 | | 0.509830 |
| 2 2 | 2 1 | 226 | | -0.386014 |
| 2 2 | 3 1 | 227 | | -0.212616 |
| 3 3 | 1 1 | 256 | | 0.509830 |
| 3 3 | 2 1 | 257 | | -0.386014 |
| 3 3 | 3 1 | 258 | | -0.212616 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.005724 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.004894 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005505 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.005233 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.005712 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.004839 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.005275 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008546 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.009761 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006159 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007022 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.005079 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006856 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007958 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005501 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006235 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008824 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010268 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006704 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007702 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005368 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.005724 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.004894 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005505 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.005233 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.005712 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.004839 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.005275 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.008546 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.009761 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006159 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007022 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.005079 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006856 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007958 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005501 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006235 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008824 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010268 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006704 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007702 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005368 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005347 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.013267 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009118 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017550 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.010387 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011028 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005686 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007408 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006293 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.004746 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007701 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005553 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012568 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006997 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008221 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005806 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005562 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010325 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011479 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.013106 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.010601 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009088 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007170 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012601 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013623 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006828 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.007974 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007132 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008333 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004729 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005666 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004744 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011479 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.011898 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010989 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006113 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008747 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009875 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009705 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.005194 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005594 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006208 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.013106 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.010601 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010989 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006113 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008771 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005730 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005916 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009088 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.007170 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008747 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005730 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.005834 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012601 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013623 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009875 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009705 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005916 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006828 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007974 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.005194 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007132 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008333 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005594 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006208 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.004729 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005666 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004744 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005347 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.013267 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009118 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017550 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010387 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011028 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005686 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007408 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006293 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.004746 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007701 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.005553 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012568 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006997 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008221 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005806 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005562 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.004985 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004985 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004985 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | 0.004985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.004725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution (+/-): 0.3439 % / 1.1416 %
||T1||/||T2|| : 8.1436
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 | | 0.531809 |
| 2 2 | 2 1 | 226 | | -0.381413 |
| 3 3 | 1 1 | 256 | | -0.531809 |
| 3 3 | 2 1 | 257 | | 0.381413 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006079 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005205 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005795 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.005293 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.006215 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.005586 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008699 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010312 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005797 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007099 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.004902 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.005346 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007019 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008370 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005249 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006269 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009066 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010777 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006427 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007700 |
| 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005606 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006079 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005205 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.005795 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005293 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006215 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.005586 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.008699 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.010312 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005797 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007099 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.004902 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.005346 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007019 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008370 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005249 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006269 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009066 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010777 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006427 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007700 |
| 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.005606 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005873 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.014270 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009751 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.018547 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.010911 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011582 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005961 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007757 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006589 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.004946 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008016 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005705 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012708 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006977 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008228 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005785 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005235 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.012354 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013580 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.009905 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015616 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.006593 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010925 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012237 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.015537 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006977 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.008529 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007232 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009048 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004968 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005975 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004976 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013580 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.013612 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005501 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012477 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009926 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008405 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011507 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.005351 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005206 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006692 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.009905 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.015616 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.005501 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012477 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009381 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006272 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006319 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006593 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.010925 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009926 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006272 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.006356 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012237 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.015537 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008405 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011507 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006319 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006977 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008529 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.005351 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007232 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.009048 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005206 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006692 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004968 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005975 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.004976 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005873 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014270 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009751 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.018547 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010911 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011582 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005961 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007757 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006589 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.004946 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008016 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.005705 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012708 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006977 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008228 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005785 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005235 |
| 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005206 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005145 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005145 |
| 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004875
*******************************************************************************
--------------------------
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 0.2562603085 6.9731977121
2 0.3328191541 9.0564698742
3 0.3366343759 9.1602873406
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.104968139340642
@@ 2 2 -107.028409293746307
@@ 2 3 -107.024594071940214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1629 %
Double Excitation Contribution : 4.8371 %
||T1||/||T2|| : 4.4355
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 | | 0.808691 |
| 1 2 | 2 1 | 126 | | 0.299402 |
| 1 2 | 3 1 | 127 | | -0.363546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.051173 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.058727 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.045649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4116 %
Double Excitation Contribution : 4.5884 %
||T1||/||T2|| : 4.5601
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 | | 0.749762 |
| 2 1 | 2 4 | 95 | | -0.527283 |
| 2 1 | 3 4 | 96 | | -0.238368 |
| 2 1 | 4 4 | 97 | | -0.198509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.042875 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.043792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195358
Printed all double excitations greater than 0.042841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3119 %
Double Excitation Contribution : 4.6881 %
||T1||/||T2|| : 4.5090
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 | | -0.208081 |
| 1 2 | 2 1 | 126 | | 0.751263 |
| 1 2 | 3 1 | 127 | | 0.343481 |
| 1 2 | 4 1 | 128 | | -0.333771 |
| 1 2 | 7 1 | 131 | | 0.285750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.049174 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.054543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043304
*******************************************************************************
--------------------------
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 0.2537122629 6.9038618647
2 0.3304636397 8.9923730684
3 0.3331005280 9.0641264484
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.107516184925686
@@ 2 2 -107.030764808091448
@@ 2 3 -107.028127919815063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.4057 % / 1.1919 %
||T1||/||T2|| : 7.8481
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 | | 0.808220 |
| 1 2 | 2 1 | 126 | | 0.319999 |
| 1 2 | 3 1 | 127 | | -0.363889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4383 %
Double Excitation Contribution (+/-): 0.4360 % / 1.1257 %
||T1||/||T2|| : 7.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.749289 |
| 2 1 | 2 4 | 95 | | -0.545254 |
| 2 1 | 3 4 | 96 | | -0.254745 |
| 2 1 | 4 4 | 97 | | -0.215590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005656 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006862 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006348 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005400 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009446 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006694 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005018 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009434 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006664 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.005678 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007755 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011023 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009354 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005047 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.018324 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009368 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.009475 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007452 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008565 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.010984 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012663 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016225 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.018857 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011040 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.012856 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017812 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.021475 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.009838 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.011553 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010435 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012444 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005218 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006086 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007306 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009470 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005632 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006024 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005112 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006912 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005457 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007345 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007102 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012832 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.006389 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007671 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011305 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014907 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.005183 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007936 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008822 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008154 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013089 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.005638 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.010117 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.012396 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015694 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.005947 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007227 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.007688 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009250 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005844 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007214 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005054 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005333 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006226 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008211 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009545 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011297 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013324 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008744 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.010124 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012800 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015504 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.006027 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007317 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007674 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009133 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005567 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007090 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005045 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006033 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006623 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005723 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005919 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005828 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005282 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | 0.005283 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007114 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015185 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020613 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.006249 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010624 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.006112 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007721 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.005690 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012178 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.014120 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.018784 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.009223 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.012783 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.017604 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.021643 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.009805 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.011556 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.010465 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.012507 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.005272 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.006110 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006640 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.005025 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.006744 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.005665 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007107 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007484 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009553 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005675 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006021 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005215 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006922 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005002 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006172 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005608 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.004999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4510 %
Double Excitation Contribution (+/-): 0.3905 % / 1.1585 %
||T1||/||T2|| : 7.9723
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 | | -0.255844 |
| 1 2 | 2 1 | 126 | | 0.735581 |
| 1 2 | 3 1 | 127 | | 0.339638 |
| 1 2 | 4 1 | 128 | | -0.357416 |
| 1 2 | 7 1 | 131 | | 0.316675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.025915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
*******************************************************************************
--------------------------
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 0.2562603085 6.9731977121
2 0.3328191541 9.0564698742
3 0.3366343759 9.1602873406
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.104968139340642
@@ 3 2 -107.028409293746293
@@ 3 3 -107.024594071940214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1629 %
Double Excitation Contribution : 4.8371 %
||T1||/||T2|| : 4.4355
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 | | 0.808691 |
| 1 3 | 2 1 | 142 | | 0.299402 |
| 1 3 | 3 1 | 143 | | -0.363546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.045649 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.051173 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.058727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4116 %
Double Excitation Contribution : 4.5884 %
||T1||/||T2|| : 4.5601
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 | | 0.749762 |
| 3 1 | 2 4 | 95 | | -0.527283 |
| 3 1 | 3 4 | 96 | | -0.238368 |
| 3 1 | 4 4 | 97 | | -0.198509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.043792 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.042875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195358
Printed all double excitations greater than 0.042841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3119 %
Double Excitation Contribution : 4.6881 %
||T1||/||T2|| : 4.5090
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 | | -0.208081 |
| 1 3 | 2 1 | 142 | | 0.751263 |
| 1 3 | 3 1 | 143 | | 0.343481 |
| 1 3 | 4 1 | 144 | | -0.333771 |
| 1 3 | 7 1 | 147 | | 0.285750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.049174 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.054543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043304
*******************************************************************************
--------------------------
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 0.2537122629 6.9038618647
2 0.3304636397 8.9923730684
3 0.3331005280 9.0641264484
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.107516184925686
@@ 3 2 -107.030764808091448
@@ 3 3 -107.028127919815063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.4057 % / 1.1919 %
||T1||/||T2|| : 7.8481
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 | | 0.808220 |
| 1 3 | 2 1 | 142 | | 0.319999 |
| 1 3 | 3 1 | 143 | | -0.363889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4383 %
Double Excitation Contribution (+/-): 0.4360 % / 1.1257 %
||T1||/||T2|| : 7.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.749289 |
| 3 1 | 2 4 | 95 | | -0.545254 |
| 3 1 | 3 4 | 96 | | -0.254745 |
| 3 1 | 4 4 | 97 | | -0.215590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005656 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006862 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006348 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005400 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009446 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006694 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005018 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009434 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006664 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.005678 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007755 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011023 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009354 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005047 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.018324 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009368 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.009475 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007721 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.005690 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012178 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014120 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.018784 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.009223 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.012783 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017604 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.021643 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.009805 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.011556 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010465 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012507 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005272 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006110 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007484 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009553 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005675 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006021 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005215 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006922 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005457 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007345 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007102 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012832 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.006389 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007671 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011305 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014907 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.005183 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007936 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006226 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009545 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013324 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.010124 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015504 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007317 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009133 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007090 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005045 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008822 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008154 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013089 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.005638 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.010117 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012396 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015694 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.005947 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007227 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007688 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009250 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005844 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007214 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005054 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006033 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006623 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005723 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005828 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005919 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005283 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007114 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015185 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020613 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.006249 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010624 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | 0.005282 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.006112 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008565 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.012663 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.018857 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.012856 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.021475 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.011553 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.012444 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.006086 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009470 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006024 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006912 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006640 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.005025 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.006744 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006172 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006974 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.005665 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007107 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007452 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.010984 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016225 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.011040 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017812 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.009838 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.010435 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.005218 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007306 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005632 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005112 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005002 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005608 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005333 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008211 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011297 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.008744 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012800 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.006027 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.007674 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.004999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4510 %
Double Excitation Contribution (+/-): 0.3905 % / 1.1585 %
||T1||/||T2|| : 7.9723
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 | | -0.255844 |
| 1 3 | 2 1 | 142 | | 0.735581 |
| 1 3 | 3 1 | 143 | | 0.339638 |
| 1 3 | 4 1 | 144 | | -0.357416 |
| 1 3 | 7 1 | 147 | | 0.316675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.025915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
*******************************************************************************
--------------------------
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 0.3177236614 8.6457006235
2 0.3189980031 8.6803772254
3 0.3912239713 10.6457457955
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.043504786410324
@@ 4 2 -107.042230444701303
@@ 4 3 -106.970004476519307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1241 %
Double Excitation Contribution : 4.8759 %
||T1||/||T2|| : 4.4169
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 | | 0.536484 |
| 2 3 | 2 1 | 97 | | -0.369435 |
| 3 2 | 1 1 | 65 | | 0.536483 |
| 3 2 | 2 1 | 66 | | -0.369435 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010504 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010441 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010441 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | 0.010504 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.009558 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009099 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.012262 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010499 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011683 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016427 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023553 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034336 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023886 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038696 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.022141 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023655 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012069 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015549 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013288 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009837 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014223 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019857 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028211 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.019455 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030779 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.017119 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018177 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009101 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012176 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010067 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014791 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012422 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017423 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023574 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.017705 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026589 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013727 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016417 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011022 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.008881 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012509 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.011197 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.020728 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.009869 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.010711 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.008887 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016817 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021671 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011271 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014223 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019857 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028211 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.019455 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030779 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017119 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018177 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.013604 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012036 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014791 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016417 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011022 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010232 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | -0.009072 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011710 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012198 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.008881 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012509 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.011197 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.020728 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.009869 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.010711 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008887 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016817 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021671 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011271 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015355 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019516 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.015187 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021412 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.010088 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012848 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008850 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | -0.009072 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011710 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012198 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.009558 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009099 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012262 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.010499 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011683 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009101 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012176 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010067 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016427 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023553 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034336 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.023887 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038696 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.022141 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023655 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011271 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015355 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019516 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.015187 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021412 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.010089 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.011271 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.013604 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012035 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010267 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010232 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009358 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012069 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015549 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013289 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009837 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012848 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008850 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012422 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017423 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023574 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017705 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026589 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013727 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.010267 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.008833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3562 %
Double Excitation Contribution : 4.6438 %
||T1||/||T2|| : 4.5315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.538851 |
| 2 3 | 2 1 | 97 | | 0.368263 |
| 3 2 | 1 1 | 65 | | 0.538851 |
| 3 2 | 2 1 | 66 | | -0.368263 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010568 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010568 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010568 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010568 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.009576 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009106 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.012304 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010530 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011725 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014073 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021981 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.033641 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023344 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038532 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.022182 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023610 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012056 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015527 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013302 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009828 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014073 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019688 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028124 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.019391 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030854 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.017237 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018255 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009153 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012256 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010135 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014760 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008637 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014849 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022193 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.016743 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026016 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013592 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016159 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010859 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.008915 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.012583 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.011246 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.020829 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.009924 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010758 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.008939 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016896 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021772 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011326 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014073 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.019688 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028124 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.019391 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030854 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.017237 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018255 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.013576 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012015 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.014760 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016159 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010859 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009979 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.009650 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011366 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.008915 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012583 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.011246 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.020829 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.009924 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.010758 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008939 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016896 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021772 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010930 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014849 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019150 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014821 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021251 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.010132 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012784 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008874 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.009650 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011366 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009576 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009106 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012304 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010530 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011725 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.009153 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012256 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010135 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014073 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021981 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.033641 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.023344 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038532 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.022182 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023610 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010930 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014849 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019150 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.014821 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021251 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.010132 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.011326 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.013576 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012015 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.009650 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.009979 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.008861 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012056 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015527 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013302 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009828 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012784 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008874 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.008637 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014849 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022193 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.016743 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026016 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013592 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.009650 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.008620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2789 %
Double Excitation Contribution : 4.7211 %
||T1||/||T2|| : 4.4924
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 | | 0.412202 |
| 2 3 | 2 1 | 97 | | 0.512848 |
| 2 3 | 4 1 | 99 | | 0.197809 |
| 3 2 | 1 1 | 65 | | 0.412252 |
| 3 2 | 2 1 | 66 | | 0.512911 |
| 3 2 | 4 1 | 68 | | 0.197834 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | -0.010040 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009995 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009994 |
| 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | 0.010039 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.009722 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.009201 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012537 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.015724 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.026420 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.016624 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029714 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018528 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018096 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.009225 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011709 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010964 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010727 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012090 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.021501 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.012535 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.023257 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.014834 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013666 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008944 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.009080 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | 0.008710 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.020855 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.011044 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012958 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023603 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.032137 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023638 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.036894 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020639 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022763 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011633 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014998 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012546 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.009496 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010119 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009468 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.009602 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011431 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.010877 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.016621 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012598 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016901 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010725 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012088 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021498 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.012534 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.023254 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.014832 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013664 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011536 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.010968 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019655 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.009219 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.010778 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016431 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.020852 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.011043 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022760 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011632 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014996 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012544 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.009495 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.010879 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.016624 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012600 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016903 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.011618 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.010158 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.011158 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010154 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020380 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.026078 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019676 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029309 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015702 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.017610 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.008833 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011805 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009470 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.009721 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009200 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008942 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012536 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.015722 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.026417 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.016622 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029710 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018525 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018094 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010153 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020378 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.026074 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019673 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029305 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015700 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011538 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.010969 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.019657 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.009220 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.010779 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016433 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.010711 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011740 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.010518 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.014013 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | -0.008942 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.009224 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011707 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010963 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.009079 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | 0.008709 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.011617 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.010157 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.011157 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.017607 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.008832 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011804 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009469 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012956 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023601 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.032133 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023635 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.036890 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020637 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010118 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009467 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.009601 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011430 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.010710 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011739 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.010517 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.014011 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | -0.008941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.008691
*******************************************************************************
--------------------------
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 0.3143765488 8.5546210563
2 0.3185623774 8.6685232474
3 0.3902671442 10.6197092044
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.046851899019401
@@ 4 2 -107.042666070389913
@@ 4 3 -106.970961303664808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution (+/-): 0.3439 % / 1.1416 %
||T1||/||T2|| : 8.1435
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 | | 0.531800 |
| 2 3 | 2 1 | 97 | | -0.381421 |
| 3 2 | 1 1 | 65 | | 0.531802 |
| 3 2 | 2 1 | 66 | | -0.381422 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005144 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005205 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005205 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.005144 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006079 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005205 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005795 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006865 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010738 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016511 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011471 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019021 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010968 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011682 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005974 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007708 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006584 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.004894 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005487 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008713 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009905 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013377 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006593 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009204 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012238 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015061 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006977 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008470 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007232 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008947 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.004968 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006021 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004981 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006426 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007700 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007492 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011379 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008514 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013475 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007111 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008396 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005693 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.005293 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.006215 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.005586 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008699 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.010312 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.004902 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.005346 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007019 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008371 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009066 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010777 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005606 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005487 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008713 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013377 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009204 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015061 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008470 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008947 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.005797 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007100 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005248 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006269 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006426 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007700 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008396 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005693 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005162 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005239 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006392 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005293 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006215 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.005586 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008699 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010312 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.004902 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.005346 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007019 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008371 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009066 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010777 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006119 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005501 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009115 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007119 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008404 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010743 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.005220 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005206 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006526 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005239 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006392 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006079 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005205 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005795 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006021 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004981 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006865 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010738 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016511 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011471 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019021 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010968 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011682 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006119 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009115 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007119 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010743 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.005220 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005606 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005797 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007100 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005248 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006269 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005162 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005974 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007708 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006584 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.004894 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006526 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007492 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011379 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008514 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013475 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007111 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009905 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005501 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006593 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012238 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008404 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.004968 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006977 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007232 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4387 %
Double Excitation Contribution (+/-): 0.3566 % / 1.2046 %
||T1||/||T2|| : 7.9404
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 | | -0.546218 |
| 2 3 | 2 1 | 97 | | 0.374609 |
| 3 2 | 1 1 | 65 | | 0.546215 |
| 3 2 | 2 1 | 66 | | -0.374608 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005310 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005310 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005310 |
| 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005310 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006240 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005345 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005943 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008276 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011882 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017399 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012102 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019685 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.011295 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012053 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006157 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007940 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006781 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005035 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005732 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009076 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010495 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013844 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006985 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009510 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012884 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015465 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007248 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008671 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007560 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009160 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005220 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006143 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005096 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006273 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007517 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006163 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008636 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011830 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008832 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013453 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007002 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008325 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005629 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005416 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006376 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.005716 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.008915 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.010567 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.005031 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005461 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007181 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008570 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009285 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011039 |
| 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.005741 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005732 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009077 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.013844 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009510 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015465 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008671 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009160 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005657 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006931 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005121 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006126 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006273 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007517 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008325 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005629 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.005755 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006181 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005416 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006376 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.005716 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008915 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010567 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.005031 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.005461 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007181 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008570 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009285 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011039 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006236 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005659 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009083 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007167 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008630 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010561 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.005047 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005300 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006391 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005755 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006181 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006240 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005345 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005943 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006143 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005096 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008276 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011882 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017399 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012102 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019685 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011295 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012053 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006236 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009083 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007167 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010561 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.005047 |
| 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005741 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005657 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006931 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005121 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006126 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006157 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007940 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006781 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005035 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006391 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006163 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008636 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011831 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008832 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013453 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007002 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010495 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005660 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.006986 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012884 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008630 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005220 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007248 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007560 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.004998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4127 %
Double Excitation Contribution (+/-): 0.3996 % / 1.1877 %
||T1||/||T2|| : 7.8740
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 | | 0.435953 |
| 2 3 | 2 1 | 97 | | 0.505123 |
| 2 3 | 4 1 | 99 | | 0.202452 |
| 3 2 | 1 1 | 65 | | 0.435843 |
| 3 2 | 2 1 | 66 | | 0.504973 |
| 3 2 | 4 1 | 68 | | 0.202400 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005129 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005642 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009579 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014006 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009365 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015815 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009734 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009613 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006201 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005783 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011396 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007952 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010170 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011413 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007877 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007326 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010697 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012431 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006612 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007772 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005992 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007289 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008603 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010297 |
| 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.005452 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007854 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009720 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015731 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010785 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017981 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010203 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011116 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005703 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007369 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006166 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005604 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.005711 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.007549 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.008756 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005581 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006658 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007537 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008917 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007954 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011415 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007327 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012434 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007774 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007291 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005703 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.005430 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008095 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009719 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005330 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006761 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008119 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008606 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010300 |
| 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.005453 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011119 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005704 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007371 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006168 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.005709 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.007548 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.008753 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005580 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006656 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007535 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008915 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.005727 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005497 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006881 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007700 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010428 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012750 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008687 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011487 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014222 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006367 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007786 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006856 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008571 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005785 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005130 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005643 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009582 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014009 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009367 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015819 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009736 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009615 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011399 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006883 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007702 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012754 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008690 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014226 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007788 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.005702 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005428 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008092 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009716 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005328 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006759 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008116 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005888 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006949 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006203 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005784 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.005729 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005499 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008574 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005786 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007856 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009724 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015735 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010788 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017986 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010206 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010173 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010432 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007879 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005606 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005890 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010700 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011491 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006950 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006614 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.006369 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005993 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.005040
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 : -107.3612284478306691
Iter. 1: Coupled cluster CC3 energy : -107.3724767174343953
Iter. 2: Coupled cluster CC3 energy : -107.3718528328727899
Iter. 3: Coupled cluster CC3 energy : -107.3719638871850321
Iter. 4: Coupled cluster CC3 energy : -107.3720466174964230
Iter. 5: Coupled cluster CC3 energy : -107.3720542093246735
Iter. 6: Coupled cluster CC3 energy : -107.3720460227146418
Iter. 7: Coupled cluster CC3 energy : -107.3720466451318316
Iter. 8: Coupled cluster CC3 energy : -107.3720473999861014
Iter. 9: Coupled cluster CC3 energy : -107.3720471501757885
Iter. 10: Coupled cluster CC3 energy : -107.3720472254097018
Iter. 11: Coupled cluster CC3 energy : -107.3720472412584144
Iter. 12: Coupled cluster CC3 energy : -107.3720472142316993
Iter. 13: Coupled cluster CC3 energy : -107.3720472150433096
CC3 energy converged to within 0.10D-07 is -107.372047215043
Final 2-norm of the CC vector function: 1.36643509D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.3612284478
Total CC3 energy: -107.3720472150
+--------------------------------------------+
! 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= 0.333669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2645957924 7.2000177679
2 0.3162508430 8.6056231969
3 0.3291253908 8.9559574627
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.107451422621594
@@ 1 2 -107.055796371995712
@@ 1 3 -107.042921824230774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8520 %
Double Excitation Contribution : 9.1480 %
||T1||/||T2|| : 3.1514
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 | | 0.787062 |
| 1 1 | 2 4 | 170 | | 0.286263 |
| 1 1 | 3 4 | 171 | | -0.367592 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.072433 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067347 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.072433 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8580 %
Double Excitation Contribution : 8.1420 %
||T1||/||T2|| : 3.3589
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 | | -0.526294 |
| 2 2 | 2 1 | 226 | | 0.364605 |
| 3 3 | 1 1 | 256 | | 0.526294 |
| 3 3 | 2 1 | 257 | | -0.364605 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.058209 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.191685
Printed all double excitations greater than 0.057068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5004 %
Double Excitation Contribution : 9.4996 %
||T1||/||T2|| : 3.0866
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 | | 0.574739 |
| 2 2 | 2 1 | 226 | | -0.318529 |
| 3 3 | 1 1 | 256 | | 0.574739 |
| 3 3 | 2 1 | 257 | | -0.318529 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.012929 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.015103 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012732 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012768 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.013679 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.016609 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.021994 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.018860 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.033064 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.016312 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.014750 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.015199 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.012616 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.023027 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.012728 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.027375 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.014518 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.012929 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.015103 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012732 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012768 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.013679 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.016609 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.021994 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.018860 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.033064 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.016312 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014750 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.015199 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.012616 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.023027 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012728 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.027375 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.014518 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.028751 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056878 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.061289 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042809 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054806 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.027876 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029626 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014197 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017447 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013996 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.023022 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.036506 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.028485 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.029658 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.012994 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016251 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.053686 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.052249 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.054657 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.037663 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045753 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.022292 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.023234 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013499 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.052249 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.042020 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.031915 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025180 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024253 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012546 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.054657 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.031915 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013975 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.037663 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025180 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045753 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.024253 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.022292 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.023234 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012546 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013499 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.028751 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056878 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061289 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.042809 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054806 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.027876 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029626 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014197 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017447 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013996 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.023022 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.036506 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028485 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.029658 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012994 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190263
Printed all double excitations greater than 0.012329
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= 0.329125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264608 7.200355
2 0.316259 8.605845
3 0.329136 8.956256
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.042910838765508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8705 %
Double Excitation Contribution : 9.1295 %
||T1||/||T2|| : 3.1549
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 | | 0.787150 |
| 1 1 | 2 4 | 170 | | 0.286283 |
| 1 1 | 3 4 | 171 | | -0.367622 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.072310 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067290 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.072310 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8694 %
Double Excitation Contribution : 8.1306 %
||T1||/||T2|| : 3.3614
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 | | -0.526355 |
| 2 2 | 2 1 | 226 | | 0.364596 |
| 3 3 | 1 1 | 256 | | 0.526355 |
| 3 3 | 2 1 | 257 | | -0.364596 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.058153 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.057029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5192 %
Double Excitation Contribution : 9.4808 %
||T1||/||T2|| : 3.0899
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 | | 0.574809 |
| 2 2 | 2 1 | 226 | | -0.318545 |
| 3 3 | 1 1 | 256 | | 0.574809 |
| 3 3 | 2 1 | 257 | | -0.318545 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.012924 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.015101 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012731 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012770 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.013656 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.016579 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.021958 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.018837 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.033030 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.016292 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.014737 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.015190 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.012609 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.023016 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.012721 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.027369 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.014513 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.012924 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.015101 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012731 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012770 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.013656 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.016579 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.021958 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.018837 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.033030 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.016292 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014737 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.015190 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.012609 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.023016 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012721 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.027369 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.014513 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.028703 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056792 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.061215 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042760 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054774 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.027870 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029619 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014197 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017449 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014000 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022990 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.036461 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.028455 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.029640 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.012991 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016247 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.053573 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.052149 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.054573 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.037609 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045718 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.022287 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.023228 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013501 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.052149 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.041945 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.031865 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025146 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024234 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012542 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.054573 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.031865 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013955 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.037609 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025146 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045718 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.024234 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.022287 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.023228 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012542 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013501 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.028703 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056792 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061215 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.042760 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054774 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.027870 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029619 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014197 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017449 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014000 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022990 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.036461 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028455 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.029640 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012991 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190283
Printed all double excitations greater than 0.012316
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= 0.316259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264645 7.201346
2 0.316263 8.605962
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.055783919605858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9220 %
Double Excitation Contribution : 9.0780 %
||T1||/||T2|| : 3.1648
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 | | 0.787389 |
| 1 1 | 2 4 | 170 | | 0.286362 |
| 1 1 | 3 4 | 171 | | -0.367709 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.071966 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067130 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.071966 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.060259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9015 %
Double Excitation Contribution : 8.0985 %
||T1||/||T2|| : 3.3687
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 | | -0.526494 |
| 2 2 | 2 1 | 226 | | 0.364609 |
| 3 3 | 1 1 | 256 | | 0.526494 |
| 3 3 | 2 1 | 257 | | -0.364609 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.057983 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.057983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056916
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264797 7.205494
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264797 7.205501
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 -107.107249917471606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1164 %
Double Excitation Contribution : 8.8836 %
||T1||/||T2|| : 3.2026
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 | | 0.788116 |
| 1 1 | 2 4 | 170 | | 0.286972 |
| 1 1 | 3 4 | 171 | | -0.367908 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.070644 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066490 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.070644 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.190910
Printed all double excitations greater than 0.059611
--------------------------
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= 0.314377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2630591483 7.1582035533
2 0.3088856922 8.4052072483
3 0.3137740041 8.5382249814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.108988066779673
@@ 1 2 -107.063161522810134
@@ 1 3 -107.058273210917079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution (+/-): 1.2832 % / 2.3261 %
||T1||/||T2|| : 5.1678
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 | | 0.801490 |
| 1 1 | 2 4 | 170 | | 0.298876 |
| 1 1 | 3 4 | 171 | | -0.377639 |
| 1 1 | 6 4 | 174 | | 0.199462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007767 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009451 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008665 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011820 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008613 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010569 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010387 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012929 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019250 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016256 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008615 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027897 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013567 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014908 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008283 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021131 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026181 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008559 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011642 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010272 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007611 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009613 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008895 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007852 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012482 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007830 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010232 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012391 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018313 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019629 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025906 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027993 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.033404 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.036631 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023838 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025999 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029598 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034171 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012195 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014307 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014788 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017044 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007701 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009058 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011695 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.008203 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009988 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011349 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013177 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007731 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009157 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010417 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012469 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008419 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008992 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012197 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013178 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015075 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016624 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011753 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012781 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013758 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015922 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008190 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007990 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008134 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018313 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019629 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025906 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027993 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.033404 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.036631 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023838 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025999 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029598 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034171 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012195 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014307 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014788 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017044 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007701 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009058 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011695 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.008203 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009988 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011349 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013177 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007731 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009157 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010417 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012469 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008419 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008992 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012197 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013178 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015075 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016624 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011753 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012781 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013758 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015922 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008190 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007990 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.007599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4326 %
Double Excitation Contribution (+/-): 1.0938 % / 1.4735 %
||T1||/||T2|| : 6.1604
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 | | 0.511488 |
| 2 2 | 2 1 | 226 | | -0.383556 |
| 2 2 | 3 1 | 227 | | -0.205205 |
| 3 3 | 1 1 | 256 | | 0.511488 |
| 3 3 | 2 1 | 257 | | -0.383556 |
| 3 3 | 3 1 | 258 | | -0.205205 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006655 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007158 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007507 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009308 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009708 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008032 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008340 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006467 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013417 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014609 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009209 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010076 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006457 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006471 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006851 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009152 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010289 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007107 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007836 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010781 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012236 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008012 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008986 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006655 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007158 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007507 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009308 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009708 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008032 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008340 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006467 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013417 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014609 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009209 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010076 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006457 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006471 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006851 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009152 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010289 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007107 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007836 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010781 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012236 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008012 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008986 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008899 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020577 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013826 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023164 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012338 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012992 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007928 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011665 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008047 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016243 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008111 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009562 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006679 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021666 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022778 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008052 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023474 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018281 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016187 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012051 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018481 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019369 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008476 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009851 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008955 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010233 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022778 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008052 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022082 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.018577 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010244 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.014512 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007012 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013821 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013466 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006848 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007515 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023474 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018281 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.018577 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010244 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012875 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008642 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007204 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016187 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012051 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.014512 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007012 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008642 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008585 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018481 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019369 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013821 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013466 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007204 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008476 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009851 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008955 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010233 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006848 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007515 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008899 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.020577 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013826 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023164 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.012338 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012992 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007928 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011665 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008047 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016243 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008111 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009562 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.006409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2621 %
Double Excitation Contribution (+/-): 0.6715 % / 2.0664 %
||T1||/||T2|| : 5.9603
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 | | 0.530074 |
| 2 2 | 2 1 | 226 | | -0.378942 |
| 3 3 | 1 1 | 256 | | -0.530074 |
| 3 3 | 2 1 | 257 | | 0.378942 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007036 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007342 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007871 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009450 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010472 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008124 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008795 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006621 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013721 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015355 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008840 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010207 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006816 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007191 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009365 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010774 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006851 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007902 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011035 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012789 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007721 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009021 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007036 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007342 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.007871 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009450 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010472 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.008124 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.008795 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006621 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.013721 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.015355 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008840 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010207 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.006816 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007191 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009365 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010774 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006851 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007902 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011035 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012789 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007721 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009021 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009664 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021962 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014687 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024354 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012893 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013582 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008264 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012116 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008265 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016469 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008110 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.023852 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008198 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024958 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018078 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.026137 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011737 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.018186 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018161 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021654 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008797 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.010312 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009094 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010995 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008198 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024958 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009793 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.019913 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.006679 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.015572 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012228 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015471 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007990 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018078 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.026137 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009793 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.019913 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013129 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009041 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007459 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011737 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.018186 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.006679 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.015572 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009041 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008930 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018161 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021654 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012228 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015471 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007459 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008797 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010312 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009094 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010995 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007990 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009664 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.021962 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.014687 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024354 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012893 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013582 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008264 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012116 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008265 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016469 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008110 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.006619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
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= 0.313774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263052 7.157997
2 0.308880 8.405056
3 0.313768 8.538071
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.058278856534130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution (+/-): 1.2832 % / 2.3261 %
||T1||/||T2|| : 5.1678
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 | | 0.801490 |
| 1 1 | 2 4 | 170 | | 0.298876 |
| 1 1 | 3 4 | 171 | | -0.377639 |
| 1 1 | 6 4 | 174 | | 0.199462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007767 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009451 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008665 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011820 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008613 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010569 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010387 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012929 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019250 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016256 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008615 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027897 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013567 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014908 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008283 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021131 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026181 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008559 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011642 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010272 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007611 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009613 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008895 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007852 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012482 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007830 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010232 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012391 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018313 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019629 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025906 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027993 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.033404 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.036631 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023838 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025999 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029598 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034171 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012195 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014307 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014788 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017044 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007701 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009058 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011695 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.008203 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009988 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011349 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013177 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007731 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009157 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010417 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012469 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008419 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008992 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012197 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013178 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015075 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016624 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011753 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012781 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013758 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015922 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008190 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007990 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008134 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018313 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019629 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025906 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027993 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.033404 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.036631 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023838 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025999 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029598 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034171 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012195 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014307 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014788 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017044 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007701 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009058 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011695 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.008203 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009988 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011349 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013177 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007731 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009157 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010417 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012469 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008419 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008992 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012197 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013178 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015075 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016624 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011753 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012781 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013758 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015922 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008190 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007990 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.007599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4326 %
Double Excitation Contribution (+/-): 1.0938 % / 1.4735 %
||T1||/||T2|| : 6.1604
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 | | 0.511488 |
| 2 2 | 2 1 | 226 | | -0.383556 |
| 2 2 | 3 1 | 227 | | -0.205205 |
| 3 3 | 1 1 | 256 | | 0.511488 |
| 3 3 | 2 1 | 257 | | -0.383556 |
| 3 3 | 3 1 | 258 | | -0.205205 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006655 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007158 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007507 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009308 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009708 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008032 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008340 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006467 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013417 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014609 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009209 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010076 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006457 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006471 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006851 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009152 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010289 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007107 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007836 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010781 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012236 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008012 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008986 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006655 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007158 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007507 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009308 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009708 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008032 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008340 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006467 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013417 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014609 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009209 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010076 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006457 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006471 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006851 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009152 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010289 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007107 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007836 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010781 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012236 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008012 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008986 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008899 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020577 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013826 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023164 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012338 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012992 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007928 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011665 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008047 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016243 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008111 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009562 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006679 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021666 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022778 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008052 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023474 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018281 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016187 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012051 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018481 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019369 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008476 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009851 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008955 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010233 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022778 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008052 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022082 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.018577 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010244 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.014512 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007012 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013821 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013466 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006848 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007515 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023474 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018281 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.018577 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010244 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012875 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008642 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007204 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016187 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012051 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.014512 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007012 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008642 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008585 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018481 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019369 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013821 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013466 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007204 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008476 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009851 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008955 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010233 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006848 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007515 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008899 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.020577 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013826 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023164 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.012338 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012992 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007928 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011665 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008047 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016243 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008111 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009562 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.006409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2621 %
Double Excitation Contribution (+/-): 0.6715 % / 2.0664 %
||T1||/||T2|| : 5.9603
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 | | 0.530074 |
| 2 2 | 2 1 | 226 | | -0.378942 |
| 3 3 | 1 1 | 256 | | -0.530074 |
| 3 3 | 2 1 | 257 | | 0.378942 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007036 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007342 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007871 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009450 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010472 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008124 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008795 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006621 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013721 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015355 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008840 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010207 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006816 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007191 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009365 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010774 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006851 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007902 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011035 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012789 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007721 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009021 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007036 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007342 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.007871 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009450 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010472 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.008124 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.008795 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006621 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.013721 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.015355 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008840 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010207 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.006816 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007191 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009365 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010774 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006851 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007902 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011035 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012789 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007721 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009021 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009664 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021962 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014687 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024354 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012893 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013582 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008264 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012116 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008265 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016469 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008110 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.023852 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008198 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024958 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018078 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.026137 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011737 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.018186 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018161 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021654 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008797 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.010312 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009094 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010995 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008198 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024958 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009793 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.019913 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.006679 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.015572 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012228 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015471 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007990 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018078 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.026137 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009793 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.019913 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013129 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009041 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007459 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011737 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.018186 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.006679 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.015572 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009041 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008930 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018161 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021654 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012228 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015471 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007459 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008797 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010312 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009094 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010995 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007990 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009664 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.021962 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.014687 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024354 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012893 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013582 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008264 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012116 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008265 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016469 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008110 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.006619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263084 7.158890
2 0.308889 8.405295
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.063158283154678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4007 %
Double Excitation Contribution (+/-): 1.2791 % / 2.3202 %
||T1||/||T2|| : 5.1753
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 | | 0.801550 |
| 1 1 | 2 4 | 170 | | 0.298860 |
| 1 1 | 3 4 | 171 | | -0.377643 |
| 1 1 | 6 4 | 174 | | 0.199467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007761 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009442 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008658 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011813 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008608 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010566 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010360 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012903 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019211 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016230 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008600 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027864 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013552 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014893 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008277 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021115 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026168 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008555 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011643 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010259 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007606 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009608 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008882 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007840 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012468 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007824 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010224 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012387 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018262 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019576 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025842 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027927 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.033335 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.036559 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023792 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025952 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029563 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034134 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012186 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014297 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014778 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017035 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007699 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009057 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011694 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.008184 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009967 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011328 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013153 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007717 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009142 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010406 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012455 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008398 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008971 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012170 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013149 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015047 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016595 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011732 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012759 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013743 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015906 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008185 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007980 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008127 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018262 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019576 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025842 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027927 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.033335 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.036559 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023792 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025952 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029563 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034134 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012186 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014297 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014778 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017035 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007699 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009057 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011694 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.008184 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009967 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011328 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013153 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007717 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009142 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010406 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012455 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008398 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008971 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012170 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013149 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015047 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016595 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011732 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012759 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013743 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015906 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008185 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007980 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.007589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4374 %
Double Excitation Contribution (+/-): 1.0913 % / 1.4713 %
||T1||/||T2|| : 6.1663
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 | | 0.511519 |
| 2 2 | 2 1 | 226 | | -0.383558 |
| 2 2 | 3 1 | 227 | | -0.205197 |
| 3 3 | 1 1 | 256 | | 0.511519 |
| 3 3 | 2 1 | 257 | | -0.383558 |
| 3 3 | 3 1 | 258 | | -0.205197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006653 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007145 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007494 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009290 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009690 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008020 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008328 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006460 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013400 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014593 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009200 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010067 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006451 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006465 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006845 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009145 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010283 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007102 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007832 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010775 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012230 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008008 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008983 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006653 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007145 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007494 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009290 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009690 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008020 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008328 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006460 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013400 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014593 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009200 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010067 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006451 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006465 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006845 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009145 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010283 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007102 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007832 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010775 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012230 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008008 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008983 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008883 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020545 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013808 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023148 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012333 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012988 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007927 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011650 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008040 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016233 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008108 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009559 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006675 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021617 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022734 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008035 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023434 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018249 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016165 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012034 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018464 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019352 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008470 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009846 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008952 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010229 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022734 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008035 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022046 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.018553 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010229 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.014495 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007004 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013810 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013456 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006846 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007513 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023434 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018249 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.018553 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010229 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012863 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008635 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007201 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016165 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012034 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.014495 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007004 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008635 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008577 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018464 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019352 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013810 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013456 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007201 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008470 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009846 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008952 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010229 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006846 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007513 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008883 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.020545 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013808 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023148 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.012333 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012988 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007927 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011650 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008040 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016233 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008108 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009559 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.006403
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263192 7.161820
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263193 7.161855
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 -107.108853865157513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4835 %
Double Excitation Contribution (+/-): 1.2418 % / 2.2748 %
||T1||/||T2|| : 5.2381
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 | | 0.801804 |
| 1 1 | 2 4 | 170 | | 0.299089 |
| 1 1 | 3 4 | 171 | | -0.377704 |
| 1 1 | 6 4 | 174 | | 0.199537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007744 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009395 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008626 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011789 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008597 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010580 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010201 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012712 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.018955 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016055 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008514 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027620 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013461 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014808 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008248 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021029 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026115 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008547 |
| 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011677 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010178 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007578 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009593 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008760 |
| 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007759 |
| 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012362 |
| 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007779 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010184 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012358 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017772 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019135 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025233 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027381 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.032697 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035957 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023371 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025572 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029255 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033837 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012145 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014258 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014708 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016971 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007690 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009054 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011690 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.007982 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009783 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011119 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.012959 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007579 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009017 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010307 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012361 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008178 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008776 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011897 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.012910 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014762 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016326 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011543 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012593 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013601 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015769 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008152 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007860 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008067 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017772 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019135 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025233 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027381 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.032697 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035957 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023371 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025572 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029255 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033837 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012145 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014258 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014708 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016971 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007690 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009054 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011690 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.007982 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009783 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011119 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.012959 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007579 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009017 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010307 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012361 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008178 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008776 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011897 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.012910 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014762 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016326 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011543 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012593 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013601 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015769 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008152 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007860 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.007501
*******************************************************************************
--------------------------
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= 0.336634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2531396376 6.8882799382
2 0.3294727272 8.9654089664
3 0.3349372998 9.1141075513
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.118907577417048
@@ 2 2 -107.042574487848455
@@ 2 3 -107.037109915237693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0156 %
Double Excitation Contribution : 8.9844 %
||T1||/||T2|| : 3.1828
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 | | 0.789426 |
| 1 2 | 2 1 | 126 | | 0.290663 |
| 1 2 | 3 1 | 127 | | -0.359493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.079243 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076691 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.070385 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4652 %
Double Excitation Contribution : 8.5348 %
||T1||/||T2|| : 3.2736
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 | | 0.736493 |
| 2 1 | 2 4 | 95 | | -0.520141 |
| 2 1 | 3 4 | 96 | | -0.228142 |
| 2 1 | 4 4 | 97 | | -0.196311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.066121 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061368 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.067159 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191275
Printed all double excitations greater than 0.058429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5965 %
Double Excitation Contribution : 8.4035 %
||T1||/||T2|| : 3.3015
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 | | -0.199030 |
| 1 2 | 2 1 | 126 | | 0.738990 |
| 1 2 | 3 1 | 127 | | 0.336738 |
| 1 2 | 4 1 | 128 | | -0.335170 |
| 1 2 | 7 1 | 131 | | 0.279775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074200 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.070303 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064321 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.058254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057978
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= 0.334937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253144 6.888408
2 0.329476 8.965510
3 0.334940 9.114191
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.037106847914671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0215 %
Double Excitation Contribution : 8.9785 %
||T1||/||T2|| : 3.1840
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 | | 0.789448 |
| 1 2 | 2 1 | 126 | | 0.290684 |
| 1 2 | 3 1 | 127 | | -0.359505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.079207 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076672 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.070348 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.059928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4707 %
Double Excitation Contribution : 8.5293 %
||T1||/||T2|| : 3.2748
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 | | 0.736542 |
| 2 1 | 2 4 | 95 | | -0.520134 |
| 2 1 | 3 4 | 96 | | -0.228151 |
| 2 1 | 4 4 | 97 | | -0.196301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.066089 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061351 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.067127 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191281
Printed all double excitations greater than 0.058410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6015 %
Double Excitation Contribution : 8.3985 %
||T1||/||T2|| : 3.3026
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 | | -0.199042 |
| 1 2 | 2 1 | 126 | | 0.739006 |
| 1 2 | 3 1 | 127 | | 0.336751 |
| 1 2 | 4 1 | 128 | | -0.335174 |
| 1 2 | 7 1 | 131 | | 0.279788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074168 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.070287 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064289 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.058238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057960
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= 0.329476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253151 6.888593
2 0.329483 8.965692
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.042564075189617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0405 %
Double Excitation Contribution : 8.9595 %
||T1||/||T2|| : 3.1877
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 | | 0.789528 |
| 1 2 | 2 1 | 126 | | 0.290711 |
| 1 2 | 3 1 | 127 | | -0.359551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.079088 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076615 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.070211 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4881 %
Double Excitation Contribution : 8.5119 %
||T1||/||T2|| : 3.2785
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 | | 0.736645 |
| 2 1 | 2 4 | 95 | | -0.520140 |
| 2 1 | 3 4 | 96 | | -0.228187 |
| 2 1 | 4 4 | 97 | | -0.196303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.065967 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061296 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.067008 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253275 6.891965
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253275 6.891969
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 -107.118772018557621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2862 %
Double Excitation Contribution : 8.7138 %
||T1||/||T2|| : 3.2367
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 | | 0.790648 |
| 1 2 | 2 1 | 126 | | 0.291123 |
| 1 2 | 3 1 | 127 | | -0.359945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.077570 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075874 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.068467 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
*******************************************************************************
--------------------------
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= 0.333101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515450741 6.8448896566
2 0.3277620478 8.9188590118
3 0.3320058396 9.0343384604
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.120502140974025
@@ 2 2 -107.044285167255893
@@ 2 3 -107.040041375475795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7874 %
Double Excitation Contribution (+/-): 0.9300 % / 2.2826 %
||T1||/||T2|| : 5.4889
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 | | 0.803550 |
| 1 2 | 2 1 | 126 | | 0.311588 |
| 1 2 | 3 1 | 127 | | -0.365753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.039458 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8420 %
Double Excitation Contribution (+/-): 1.0025 % / 2.1555 %
||T1||/||T2|| : 5.5376
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 | | 0.746338 |
| 2 1 | 2 4 | 95 | | -0.541346 |
| 2 1 | 3 4 | 96 | | -0.244753 |
| 2 1 | 4 4 | 97 | | -0.213272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016684 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017578 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023271 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024690 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.030807 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033415 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020744 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022412 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.027044 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031058 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012355 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014175 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013282 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015310 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008024 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010424 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010805 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016690 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015149 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022256 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009821 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016538 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018489 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021950 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007348 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008552 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009735 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011224 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007984 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.011332 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.012079 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016348 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017461 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.020633 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022664 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.015416 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016618 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018895 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021816 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007285 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008687 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009663 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011108 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007831 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007621 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007347 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007632 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016792 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011985 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024159 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026908 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.033228 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.017162 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022284 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026812 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.031207 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.012433 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.014171 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013340 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015379 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007709 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.008077 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008632 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008280 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010531 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007757 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008856 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.007273 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.007108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0109 %
Double Excitation Contribution (+/-): 0.8593 % / 2.1298 %
||T1||/||T2|| : 5.6969
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 | | -0.239263 |
| 1 2 | 2 1 | 126 | | 0.735472 |
| 1 2 | 3 1 | 127 | | 0.335875 |
| 1 2 | 4 1 | 128 | | -0.359348 |
| 1 2 | 7 1 | 131 | | 0.311039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034578
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= 0.332006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251533 6.844556
2 0.327750 8.918532
3 0.331994 9.034028
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.040052787378883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7874 %
Double Excitation Contribution (+/-): 0.9300 % / 2.2826 %
||T1||/||T2|| : 5.4889
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 | | 0.803552 |
| 1 2 | 2 1 | 126 | | 0.311584 |
| 1 2 | 3 1 | 127 | | -0.365755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.039458 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8420 %
Double Excitation Contribution (+/-): 1.0025 % / 2.1555 %
||T1||/||T2|| : 5.5376
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 | | 0.746338 |
| 2 1 | 2 4 | 95 | | -0.541346 |
| 2 1 | 3 4 | 96 | | -0.244753 |
| 2 1 | 4 4 | 97 | | -0.213273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016684 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017578 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023271 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024690 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.030807 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033415 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020744 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022412 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.027044 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031058 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012355 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014175 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013282 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015310 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008024 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010424 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010805 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016690 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015149 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022256 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009821 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016538 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018489 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021950 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007348 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008552 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009735 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011224 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007984 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.011332 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.012079 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016348 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017461 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.020633 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022664 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.015416 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016618 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018895 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021816 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007285 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008687 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009663 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011108 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007831 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007621 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007347 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007632 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016792 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011985 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024159 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026908 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.033228 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.017162 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022284 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026812 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.031207 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.012433 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.014171 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013340 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015379 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007709 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.008077 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008632 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008280 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010531 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007757 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008856 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.007273 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.007108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0109 %
Double Excitation Contribution (+/-): 0.8593 % / 2.1298 %
||T1||/||T2|| : 5.6969
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 | | -0.239256 |
| 1 2 | 2 1 | 126 | | 0.735475 |
| 1 2 | 3 1 | 127 | | 0.335872 |
| 1 2 | 4 1 | 128 | | -0.359349 |
| 1 2 | 7 1 | 131 | | 0.311040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034578
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= 0.327750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251561 6.845336
2 0.327779 8.919307
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.044268686764269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7949 %
Double Excitation Contribution (+/-): 0.9275 % / 2.2775 %
||T1||/||T2|| : 5.4955
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 | | 0.803596 |
| 1 2 | 2 1 | 126 | | 0.311596 |
| 1 2 | 3 1 | 127 | | -0.365766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.039397 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8491 %
Double Excitation Contribution (+/-): 0.9999 % / 2.1510 %
||T1||/||T2|| : 5.5441
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 | | 0.746396 |
| 2 1 | 2 4 | 95 | | -0.541354 |
| 2 1 | 3 4 | 96 | | -0.244738 |
| 2 1 | 4 4 | 97 | | -0.213242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008843 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007868 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011095 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007652 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009836 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009873 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013203 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017629 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014273 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007784 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026208 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012640 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012494 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016642 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017536 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023220 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024639 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.030747 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033355 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020710 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022378 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.027015 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031029 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012347 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014167 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013276 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015304 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008024 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010423 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008920 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011463 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010486 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017862 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008439 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009947 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013927 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017205 |
| 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007871 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010782 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016659 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015122 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022223 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009806 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016516 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018472 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021932 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007345 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008549 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009731 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011219 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007983 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.011309 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.012056 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016317 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017431 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.020600 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022631 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.015393 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016596 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018877 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021799 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007281 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008684 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009658 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011104 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007831 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007495 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007615 |
| 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007341 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007626 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008648 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019005 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024019 |
| 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010414 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016750 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011957 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024108 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026853 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.033168 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.017134 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022249 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026783 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.031177 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.012425 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.014163 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013334 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015372 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007706 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.008071 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008629 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008279 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010529 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007750 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008850 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.007269 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.007100
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251630 6.847203
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.120417140204310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8975 %
Double Excitation Contribution (+/-): 0.8915 % / 2.2110 %
||T1||/||T2|| : 5.5886
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 | | 0.803871 |
| 1 2 | 2 1 | 126 | | 0.312028 |
| 1 2 | 3 1 | 127 | | -0.365787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.038588 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035228
*******************************************************************************
--------------------------
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= 0.336634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2531396376 6.8882799382
2 0.3294727272 8.9654089664
3 0.3349372998 9.1141075513
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.118907577417048
@@ 3 2 -107.042574487848455
@@ 3 3 -107.037109915237707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0156 %
Double Excitation Contribution : 8.9844 %
||T1||/||T2|| : 3.1828
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 | | 0.789426 |
| 1 3 | 2 1 | 142 | | 0.290663 |
| 1 3 | 3 1 | 143 | | -0.359493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.070385 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064625 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.079243 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4652 %
Double Excitation Contribution : 8.5348 %
||T1||/||T2|| : 3.2736
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 | | 0.736493 |
| 3 1 | 2 4 | 95 | | -0.520141 |
| 3 1 | 3 4 | 96 | | -0.228142 |
| 3 1 | 4 4 | 97 | | -0.196311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.067159 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062285 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.066121 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191275
Printed all double excitations greater than 0.058429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5965 %
Double Excitation Contribution : 8.4035 %
||T1||/||T2|| : 3.3015
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 | | -0.199030 |
| 1 3 | 2 1 | 142 | | 0.738990 |
| 1 3 | 3 1 | 143 | | 0.336738 |
| 1 3 | 4 1 | 144 | | -0.335170 |
| 1 3 | 7 1 | 147 | | 0.279775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074200 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.070303 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064321 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.058254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057978
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= 0.334937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253144 6.888408
2 0.329476 8.965510
3 0.334940 9.114191
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.037106847914671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0215 %
Double Excitation Contribution : 8.9785 %
||T1||/||T2|| : 3.1840
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 | | 0.789448 |
| 1 3 | 2 1 | 142 | | 0.290684 |
| 1 3 | 3 1 | 143 | | -0.359505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.070348 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064607 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.079207 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.059928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4707 %
Double Excitation Contribution : 8.5293 %
||T1||/||T2|| : 3.2748
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 | | 0.736542 |
| 3 1 | 2 4 | 95 | | -0.520134 |
| 3 1 | 3 4 | 96 | | -0.228151 |
| 3 1 | 4 4 | 97 | | -0.196301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.067127 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062268 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.066089 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191281
Printed all double excitations greater than 0.058410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6015 %
Double Excitation Contribution : 8.3985 %
||T1||/||T2|| : 3.3026
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 | | -0.199042 |
| 1 3 | 2 1 | 142 | | 0.739006 |
| 1 3 | 3 1 | 143 | | 0.336751 |
| 1 3 | 4 1 | 144 | | -0.335174 |
| 1 3 | 7 1 | 147 | | 0.279788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074168 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.070287 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064289 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.058238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057960
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= 0.329476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253151 6.888593
2 0.329483 8.965692
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.042564075189617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0405 %
Double Excitation Contribution : 8.9595 %
||T1||/||T2|| : 3.1877
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 | | 0.789528 |
| 1 3 | 2 1 | 142 | | 0.290711 |
| 1 3 | 3 1 | 143 | | -0.359551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.070211 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064544 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.079088 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4881 %
Double Excitation Contribution : 8.5119 %
||T1||/||T2|| : 3.2785
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 | | 0.736645 |
| 3 1 | 2 4 | 95 | | -0.520140 |
| 3 1 | 3 4 | 96 | | -0.228187 |
| 3 1 | 4 4 | 97 | | -0.196303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.067008 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062212 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.065967 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253275 6.891965
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253275 6.891969
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 -107.118772018557635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2862 %
Double Excitation Contribution : 8.7138 %
||T1||/||T2|| : 3.2367
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 | | 0.790648 |
| 1 3 | 2 1 | 142 | | 0.291123 |
| 1 3 | 3 1 | 143 | | -0.359945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.068467 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063707 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.077570 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
*******************************************************************************
--------------------------
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= 0.333101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515450741 6.8448896566
2 0.3277620478 8.9188590118
3 0.3320058396 9.0343384604
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.120502140974040
@@ 3 2 -107.044285167255907
@@ 3 3 -107.040041375475809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7874 %
Double Excitation Contribution (+/-): 0.9300 % / 2.2826 %
||T1||/||T2|| : 5.4889
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 | | 0.803550 |
| 1 3 | 2 1 | 142 | | 0.311588 |
| 1 3 | 3 1 | 143 | | -0.365753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.039458 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8420 %
Double Excitation Contribution (+/-): 1.0025 % / 2.1555 %
||T1||/||T2|| : 5.5376
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 | | 0.746338 |
| 3 1 | 2 4 | 95 | | -0.541346 |
| 3 1 | 3 4 | 96 | | -0.244753 |
| 3 1 | 4 4 | 97 | | -0.213272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016792 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011985 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024159 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026908 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033228 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.017162 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022284 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026812 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031207 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012433 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014171 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013340 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015379 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008280 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010531 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.012079 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017461 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022664 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016618 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021816 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008687 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011108 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007831 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010805 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016690 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015149 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022256 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009821 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016538 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018489 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021950 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007348 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008552 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009735 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011224 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007984 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007347 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007632 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007621 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017578 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024690 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.033415 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.022412 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.031058 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.014175 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015310 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010424 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007709 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008856 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008646 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.008077 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008632 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016684 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023271 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.030807 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020744 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.027044 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.012355 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013282 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008024 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007757 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.007273 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.011332 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016348 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.020633 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.015416 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018895 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007285 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.007108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0109 %
Double Excitation Contribution (+/-): 0.8593 % / 2.1298 %
||T1||/||T2|| : 5.6969
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 | | -0.239263 |
| 1 3 | 2 1 | 142 | | 0.735472 |
| 1 3 | 3 1 | 143 | | 0.335875 |
| 1 3 | 4 1 | 144 | | -0.359348 |
| 1 3 | 7 1 | 147 | | 0.311039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034578
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= 0.332006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251533 6.844556
2 0.327750 8.918532
3 0.331994 9.034028
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.040052787378883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7874 %
Double Excitation Contribution (+/-): 0.9300 % / 2.2826 %
||T1||/||T2|| : 5.4889
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 | | 0.803552 |
| 1 3 | 2 1 | 142 | | 0.311584 |
| 1 3 | 3 1 | 143 | | -0.365755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.039458 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8420 %
Double Excitation Contribution (+/-): 1.0025 % / 2.1555 %
||T1||/||T2|| : 5.5376
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 | | 0.746338 |
| 3 1 | 2 4 | 95 | | -0.541346 |
| 3 1 | 3 4 | 96 | | -0.244753 |
| 3 1 | 4 4 | 97 | | -0.213273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016792 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011985 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024159 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026908 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033228 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.017162 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022284 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026812 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031207 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012433 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014171 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013340 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015379 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008280 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010531 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.012079 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017461 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022664 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016618 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021816 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008687 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011108 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007831 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010805 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016690 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015149 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022256 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009821 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016538 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018489 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021950 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007348 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008552 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009735 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011224 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007984 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007347 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007632 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007621 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017578 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024690 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.033415 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.022412 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.031058 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.014175 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015310 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010424 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007709 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008856 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008646 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.008077 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008632 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016684 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023271 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.030807 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020744 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.027044 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.012355 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013282 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008024 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007757 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.007273 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.011332 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016348 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.020633 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.015416 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018895 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007285 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.007108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0109 %
Double Excitation Contribution (+/-): 0.8593 % / 2.1298 %
||T1||/||T2|| : 5.6969
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 | | -0.239256 |
| 1 3 | 2 1 | 142 | | 0.735475 |
| 1 3 | 3 1 | 143 | | 0.335872 |
| 1 3 | 4 1 | 144 | | -0.359349 |
| 1 3 | 7 1 | 147 | | 0.311040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034578
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= 0.327750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251561 6.845336
2 0.327779 8.919307
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.044268686764269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7949 %
Double Excitation Contribution (+/-): 0.9275 % / 2.2775 %
||T1||/||T2|| : 5.4955
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 | | 0.803596 |
| 1 3 | 2 1 | 142 | | 0.311596 |
| 1 3 | 3 1 | 143 | | -0.365766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.039397 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8491 %
Double Excitation Contribution (+/-): 0.9999 % / 2.1510 %
||T1||/||T2|| : 5.5441
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 | | 0.746396 |
| 3 1 | 2 4 | 95 | | -0.541354 |
| 3 1 | 3 4 | 96 | | -0.244738 |
| 3 1 | 4 4 | 97 | | -0.213242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008843 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007868 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011095 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007652 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009836 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009873 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013203 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017629 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014273 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007784 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026208 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012640 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012494 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016750 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011957 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024108 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026853 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033168 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.017134 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022249 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026783 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031177 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012425 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014163 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013334 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015372 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008279 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010529 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008920 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011463 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010486 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017862 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008439 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009947 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013927 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017205 |
| 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007871 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.012056 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017431 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022631 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016596 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021799 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008684 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011104 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007831 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010782 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016659 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015122 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022223 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009806 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016516 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018472 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021932 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007345 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008549 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009731 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011219 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007983 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007495 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 |
| 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007341 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007626 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007615 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008648 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019005 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024019 |
| 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010414 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017536 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024639 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.033355 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.022378 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.031029 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.014167 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015304 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010423 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007706 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008850 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008642 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.008071 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008629 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016642 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023220 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.030747 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020710 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.027015 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.012347 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013276 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008024 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007750 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.007269 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.011309 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016317 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.020600 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.015393 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018877 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007281 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.007100
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251630 6.847203
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.120417140204310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8975 %
Double Excitation Contribution (+/-): 0.8915 % / 2.2110 %
||T1||/||T2|| : 5.5886
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 | | 0.803871 |
| 1 3 | 2 1 | 142 | | 0.312028 |
| 1 3 | 3 1 | 143 | | -0.365787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.038588 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035228
*******************************************************************************
--------------------------
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= 0.391224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162059654 8.6044020130
2 0.3175569831 8.6411650764
3 0.3892566740 10.5922129135
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.055841249679347
@@ 4 2 -107.054490231918393
@@ 4 3 -106.982790541006537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3966 %
Double Excitation Contribution : 8.6034 %
||T1||/||T2|| : 3.2594
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 | | 0.525088 |
| 2 3 | 2 1 | 97 | | -0.363552 |
| 3 2 | 1 1 | 65 | | 0.525088 |
| 3 2 | 2 1 | 66 | | -0.363552 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011996 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014031 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011787 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011858 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026721 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037931 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052138 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035793 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050154 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025676 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027300 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013133 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016203 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012793 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025781 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035576 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047292 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032119 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042917 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020647 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021908 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012998 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017361 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018407 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026206 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034576 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025350 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033964 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015673 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018914 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016073 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021395 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017778 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.031001 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013725 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014381 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021539 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025464 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025781 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035576 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.047292 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032119 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042917 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020647 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021908 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012473 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012876 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019879 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015267 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017361 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018914 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012349 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014758 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014190 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012823 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016073 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021395 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017778 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031001 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013725 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014381 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021539 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025464 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018241 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025046 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031197 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023358 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029177 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011870 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015409 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014758 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014190 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011996 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014031 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011787 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011858 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012998 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026721 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037931 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052138 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035793 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050154 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025676 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027300 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018241 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025046 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031197 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023358 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029177 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011870 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012473 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012876 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019879 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015267 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013557 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012349 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012823 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013133 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016203 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012793 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015409 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018407 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026206 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034576 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025350 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033964 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015673 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.011733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5907 %
Double Excitation Contribution : 8.4093 %
||T1||/||T2|| : 3.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.527776 |
| 2 3 | 2 1 | 97 | | 0.362105 |
| 3 2 | 1 1 | 65 | | 0.527775 |
| 3 2 | 2 1 | 66 | | -0.362104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012039 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014089 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011832 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011904 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025845 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037326 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051892 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035593 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050157 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025759 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027323 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013144 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016211 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012821 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025845 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035676 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047490 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032242 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043149 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020808 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022033 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013082 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017271 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016357 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024701 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033503 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024690 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033413 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015509 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018667 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016140 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021505 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017854 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.031149 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013799 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014438 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021635 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025576 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025845 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035676 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.047490 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.032242 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043149 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020808 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022033 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012403 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012803 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019768 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015192 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017271 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018667 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012119 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013036 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013321 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012877 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016140 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021505 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017854 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031149 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013799 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014438 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021635 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025576 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018007 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024701 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030943 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023091 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029051 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011917 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015349 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013036 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013321 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012039 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014089 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011832 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011904 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013082 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025845 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037326 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.051892 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.035593 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050157 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025759 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027323 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018007 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024701 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.030943 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.023091 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029051 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011917 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012403 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012803 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019768 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015192 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013036 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012119 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012877 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013144 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016211 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012821 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015350 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016357 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024701 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.033503 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024690 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033413 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015509 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.011600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3556 %
Double Excitation Contribution : 8.6444 %
||T1||/||T2|| : 3.2509
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 | | 0.402914 |
| 2 3 | 2 1 | 97 | | 0.501905 |
| 2 3 | 4 1 | 99 | | 0.195777 |
| 3 2 | 1 1 | 65 | | 0.402961 |
| 3 2 | 2 1 | 66 | | 0.501964 |
| 3 2 | 4 1 | 68 | | 0.195799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021121 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028602 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041497 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026546 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039160 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.021810 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020974 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012068 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020467 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025706 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037797 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.022871 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033257 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018255 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016577 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.024378 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.023665 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036317 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.048464 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.034434 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047409 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023767 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026148 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012647 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015643 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012069 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014901 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014977 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013653 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015199 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013012 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018909 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012972 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.025361 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016261 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019888 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020464 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025703 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.037792 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022869 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033253 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.018253 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016575 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012201 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.014837 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019325 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017092 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.028894 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012671 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014347 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.020833 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.024375 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026145 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012646 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015641 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012067 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013014 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.018911 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012973 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025364 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016263 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019891 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.013243 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.021268 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034574 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.043387 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.031262 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040414 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018749 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021069 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012614 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021119 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028598 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.041492 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026543 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039155 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021807 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020971 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.021265 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034570 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.043382 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.031258 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040409 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018747 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012203 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.014839 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019327 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017094 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.028897 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012673 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.014349 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.020836 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014768 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017163 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014239 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017659 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012066 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.013242 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021067 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012613 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.023662 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036313 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.048459 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.034430 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047403 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023764 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014899 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014975 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013652 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015197 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014766 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017161 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014237 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191160
Printed all double excitations greater than 0.011761
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= 0.389257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316210 8.604522
2 0.317560 8.641237
3 0.389261 10.592325
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.982786421754298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4024 %
Double Excitation Contribution : 8.5976 %
||T1||/||T2|| : 3.2605
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 | | 0.525107 |
| 2 3 | 2 1 | 97 | | -0.363561 |
| 3 2 | 1 1 | 65 | | 0.525107 |
| 3 2 | 2 1 | 66 | | -0.363561 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011993 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014029 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011785 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011857 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026704 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037910 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052112 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035778 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050141 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025672 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027296 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013131 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016202 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012793 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025763 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035553 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047265 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032102 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042904 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020644 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021905 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012997 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017358 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018399 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026195 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034561 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025341 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033956 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015671 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018911 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016063 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021380 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017769 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.030988 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013720 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014377 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021533 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025460 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025763 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035553 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.047265 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032102 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042904 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020644 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021905 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012466 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012871 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019872 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015264 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017358 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018911 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012347 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014754 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014188 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012815 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016063 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021380 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017769 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030988 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013720 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014377 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021533 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025460 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018231 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025032 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031182 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023347 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029170 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011869 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015407 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014754 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014188 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011993 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014029 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011785 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011857 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012997 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026704 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037910 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052112 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035778 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050141 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025672 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027296 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018231 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025032 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031182 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023347 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029170 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011869 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012466 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012871 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019872 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015264 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013553 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012347 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012815 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013131 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016202 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012793 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015407 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018399 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026195 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034561 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025341 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033956 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015671 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191209
Printed all double excitations greater than 0.011729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5966 %
Double Excitation Contribution : 8.4034 %
||T1||/||T2|| : 3.3015
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 | | -0.527806 |
| 2 3 | 2 1 | 97 | | 0.362102 |
| 3 2 | 1 1 | 65 | | 0.527806 |
| 3 2 | 2 1 | 66 | | -0.362102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012036 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014086 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011830 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011903 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025827 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037303 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051867 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035579 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050143 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025754 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027320 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013144 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016212 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012823 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025827 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035653 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047464 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032227 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043136 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020804 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022031 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013083 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017268 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016347 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024686 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033486 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024678 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033402 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015506 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018664 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016131 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021492 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017845 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.031138 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013794 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014433 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021630 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025573 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025827 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035653 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.047464 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.032227 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043136 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020804 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022031 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012396 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012797 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019761 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015187 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017268 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018664 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012117 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013033 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013319 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012868 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016131 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021492 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017845 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031138 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013794 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014433 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021630 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025573 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017996 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024686 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030927 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023080 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029041 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011913 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015346 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013033 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013319 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012036 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014086 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011830 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011903 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013083 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025827 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037303 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.051867 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.035579 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050143 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025754 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027320 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017996 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024686 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.030927 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.023080 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029041 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011914 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012396 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012797 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019761 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015187 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013033 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012117 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012868 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013144 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016212 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012823 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015346 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016347 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024686 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.033486 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024678 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033403 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015506 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.011595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3621 %
Double Excitation Contribution : 8.6379 %
||T1||/||T2|| : 3.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.402926 |
| 2 3 | 2 1 | 97 | | 0.501920 |
| 2 3 | 4 1 | 99 | | 0.195794 |
| 3 2 | 1 1 | 65 | | 0.402972 |
| 3 2 | 2 1 | 66 | | 0.501979 |
| 3 2 | 4 1 | 68 | | 0.195817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021104 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028580 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041472 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026532 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039148 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.021806 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020971 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012067 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020449 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025685 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037772 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.022859 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033245 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018250 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016574 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.024374 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.023650 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036298 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.048441 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.034420 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047397 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023764 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026144 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012646 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015641 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012068 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014896 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014972 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013649 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015197 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013003 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018897 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012964 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.025349 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016256 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019884 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020447 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025682 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.037767 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022856 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033241 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.018248 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016572 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012194 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.014827 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019313 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017084 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.028882 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012667 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014343 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.020829 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.024371 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026141 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012644 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015639 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012066 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013005 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.018899 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012966 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025352 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016257 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019886 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.013242 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.021251 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034554 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.043363 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.031246 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040402 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018746 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021066 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012613 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021102 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028576 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.041467 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026529 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039144 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021803 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020968 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.021248 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034549 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.043358 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.031242 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040397 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018744 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012196 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.014829 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019315 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017086 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.028885 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012669 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.014345 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.020831 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014765 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017156 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014236 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017656 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012066 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.013240 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021064 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012611 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.023647 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036294 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.048435 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.034416 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047392 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023761 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014894 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014971 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013648 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015195 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014764 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017154 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014234 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191167
Printed all double excitations greater than 0.011756
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= 0.317560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316265 8.606010
2 0.317603 8.642406
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.054444617240136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6017 %
Double Excitation Contribution : 8.3983 %
||T1||/||T2|| : 3.3026
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 | | 0.525778 |
| 2 3 | 2 1 | 97 | | -0.363860 |
| 3 2 | 1 1 | 65 | | 0.525778 |
| 3 2 | 2 1 | 66 | | -0.363860 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011914 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013993 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011766 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011883 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026116 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037127 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051215 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035205 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049698 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025584 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027199 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013117 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016209 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012840 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025082 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034655 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046251 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031456 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042408 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020552 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021797 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012999 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017294 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018088 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025760 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034034 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025008 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033679 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015620 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018842 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011630 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015647 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020907 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017453 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.030526 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013571 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014246 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021380 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025373 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025082 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034655 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.046251 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.031456 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042408 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020552 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021797 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012195 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012667 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019596 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015162 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017294 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018842 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011630 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012277 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014629 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014119 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012479 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015647 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020907 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017453 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030526 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013571 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014246 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021380 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025373 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017881 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024548 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030600 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022983 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028866 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011821 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015333 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014629 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014119 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011914 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013993 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011766 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011883 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012999 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026116 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037127 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.051215 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035205 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049698 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025584 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027199 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017881 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024548 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.030600 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022983 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028866 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011821 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012195 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012667 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019596 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015162 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013426 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012277 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012479 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013117 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016209 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012840 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015333 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018088 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025760 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034034 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025008 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033679 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015620 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191418
Printed all double excitations greater than 0.011592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8012 %
Double Excitation Contribution : 8.1988 %
||T1||/||T2|| : 3.3462
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 | | -0.528440 |
| 2 3 | 2 1 | 97 | | 0.362389 |
| 3 2 | 1 1 | 65 | | 0.528440 |
| 3 2 | 2 1 | 66 | | -0.362389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011953 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014047 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011807 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011926 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025122 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036450 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050937 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.034986 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049692 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025661 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027220 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013129 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016218 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012869 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025122 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034733 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046430 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031572 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042635 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020709 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021924 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013087 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017205 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015913 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024184 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.032942 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024328 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033124 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015454 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018593 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011474 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015716 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021015 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017524 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.030672 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013642 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014299 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021474 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025484 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025122 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034733 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.046430 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.031572 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042635 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020709 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021924 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012133 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012596 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019490 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015086 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017205 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018593 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011474 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012063 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.012914 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013270 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012529 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015716 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021015 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017524 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030672 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013642 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014299 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021474 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025484 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017630 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024184 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030338 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022706 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028738 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011865 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015273 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012914 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013270 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011953 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014047 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011807 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011926 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013087 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025122 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036450 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.050937 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.034986 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049692 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025661 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027220 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017630 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024184 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.030338 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.022706 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028738 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011865 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012133 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012596 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019490 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015086 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012914 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012063 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012529 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013129 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016218 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012869 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015273 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.015913 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024184 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.032942 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024328 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033124 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015454 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.012914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191626
Printed all double excitations greater than 0.011453
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316265 8.605997
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 -107.055782619968895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6050 %
Double Excitation Contribution : 8.3950 %
||T1||/||T2|| : 3.3033
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 | | 0.525777 |
| 2 3 | 2 1 | 97 | | -0.363869 |
| 3 2 | 1 1 | 65 | | 0.525777 |
| 3 2 | 2 1 | 66 | | -0.363869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011911 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013990 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011763 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011882 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026100 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037109 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051195 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035195 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049690 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025579 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027198 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013117 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016210 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012840 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025067 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034640 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046234 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031448 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042401 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020548 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021797 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013001 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017293 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018082 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025750 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034027 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025002 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033677 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015619 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018842 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011630 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015642 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020896 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017445 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.030516 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013566 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014242 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021375 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025369 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025067 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034640 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.046234 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.031448 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042401 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020548 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021797 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012193 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012663 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019593 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015160 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017293 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018842 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011630 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012279 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014630 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014121 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012472 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015642 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020896 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017445 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030516 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013566 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014242 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021375 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025369 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017874 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024541 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030595 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022978 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028864 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011820 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015333 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014630 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014121 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011911 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013990 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011763 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011882 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013001 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026100 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037109 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.051195 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035195 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049690 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025579 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027198 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017874 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024541 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.030595 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022978 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028864 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011820 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012193 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012663 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019593 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015160 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013429 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012279 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012472 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013117 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016210 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012840 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015333 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018082 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025750 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034027 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025002 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033677 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015619 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.011590
*******************************************************************************
--------------------------
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= 0.390267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3137581513 8.5377936030
2 0.3173229973 8.6347979985
3 0.3885407015 10.5727303099
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.058289063781928
@@ 4 2 -107.054724217732854
@@ 4 3 -106.983506513537293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1818 %
Double Excitation Contribution (+/-): 0.6930 % / 2.1252 %
||T1||/||T2|| : 5.8723
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 | | 0.530040 |
| 2 3 | 2 1 | 97 | | -0.378664 |
| 3 2 | 1 1 | 65 | | 0.530040 |
| 3 2 | 2 1 | 66 | | -0.378665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007065 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012902 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018643 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025959 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017812 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025167 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012948 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013744 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008181 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011784 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008502 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016988 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018619 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023239 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012065 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015766 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018461 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021398 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008862 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010384 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009164 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010973 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007756 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009056 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008462 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012747 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017425 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012763 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017463 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008184 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009785 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007591 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008098 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009717 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010735 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008314 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008972 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013995 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015618 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006905 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007269 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009461 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010869 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011098 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012853 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011784 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016988 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023239 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015766 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021398 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010384 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010973 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006729 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008992 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010353 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006907 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007957 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007756 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009056 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009785 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007302 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007605 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007591 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008098 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009717 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010735 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008314 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008972 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013995 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015618 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006905 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007269 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009461 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010869 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011098 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012853 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007342 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011455 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010053 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015231 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006830 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011479 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012404 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014793 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007888 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007302 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007605 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007065 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012902 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018643 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025959 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017812 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025167 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012948 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013744 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008502 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007342 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011455 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015231 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011479 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014793 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006729 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008992 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010353 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006907 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007957 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008181 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007888 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008462 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012747 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017425 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012763 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017463 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008184 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018619 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010053 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012065 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006830 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018462 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012404 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008862 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.006715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0593 %
Double Excitation Contribution (+/-): 0.7291 % / 2.2116 %
||T1||/||T2|| : 5.7450
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 | | -0.542533 |
| 2 3 | 2 1 | 97 | | 0.372911 |
| 3 2 | 1 1 | 65 | | 0.542524 |
| 3 2 | 2 1 | 66 | | -0.372905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007240 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013780 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019567 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026933 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018480 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025937 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013301 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014129 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008396 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012156 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009065 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017515 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019582 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023921 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012692 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016213 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019359 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021943 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009187 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010616 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009571 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011219 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007637 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008910 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009380 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013344 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017710 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012932 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017450 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008098 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009728 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007804 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008318 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009981 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011037 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008536 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009198 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014369 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016021 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007087 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007431 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009686 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011128 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011362 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013153 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012156 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017516 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.023922 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.016213 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021943 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010617 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011220 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008887 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010220 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007843 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007637 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008910 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009728 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007474 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007320 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007804 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008318 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009981 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011036 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008535 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009198 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014369 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016021 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007087 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007431 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009686 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011127 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011362 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013153 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007328 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011479 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010341 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015139 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007059 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011479 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012759 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014617 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007768 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007474 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007320 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007240 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013780 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019567 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026934 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018481 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025937 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013302 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014129 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009065 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007329 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011480 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015139 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011479 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014618 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008887 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010220 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007843 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008396 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007768 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009380 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013344 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.017711 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012932 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017450 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008098 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019583 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010341 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012693 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007059 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019359 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012759 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009187 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.006859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8338 %
Double Excitation Contribution (+/-): 0.9143 % / 2.2519 %
||T1||/||T2|| : 5.5302
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 | | 0.428010 |
| 2 3 | 2 1 | 97 | | 0.504122 |
| 2 3 | 4 1 | 99 | | 0.202857 |
| 3 2 | 1 1 | 65 | | 0.427901 |
| 3 2 | 2 1 | 66 | | 0.503986 |
| 3 2 | 4 1 | 68 | | 0.202804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010858 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015806 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022076 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014447 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020877 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.011521 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011174 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010028 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024295 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014910 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018963 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020157 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015233 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012772 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016138 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017821 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008347 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009623 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007524 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008877 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010495 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012243 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012601 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017092 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.024209 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016706 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023630 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011971 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013051 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007840 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007618 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007570 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009173 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010018 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012297 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013452 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007526 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008647 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009163 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010559 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010031 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014914 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020162 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012775 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017826 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.009626 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008880 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007490 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008719 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009666 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007772 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008596 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.012811 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.014509 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007206 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009039 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010463 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010498 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012246 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013055 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007843 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009171 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010016 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012294 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013448 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007524 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008645 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009160 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010557 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012216 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015271 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019463 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.021612 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008029 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014764 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017096 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020016 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008024 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009462 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008634 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010464 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010861 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015810 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022082 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014450 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020882 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.011524 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011177 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024301 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012219 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015276 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.021618 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014768 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020022 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009464 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007488 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008717 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009664 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007770 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008593 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.012807 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.014506 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007204 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009037 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010460 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008766 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008936 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010467 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012604 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017097 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.024215 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016711 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023636 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011974 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018967 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019468 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015237 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008031 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007620 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007572 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008768 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016142 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017101 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008938 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008349 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008026 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007526 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.007118
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= 0.388541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313741 8.537330
2 0.317329 8.634967
3 0.388547 10.572891
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.983500601651699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1818 %
Double Excitation Contribution (+/-): 0.6930 % / 2.1252 %
||T1||/||T2|| : 5.8723
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 | | 0.530048 |
| 2 3 | 2 1 | 97 | | -0.378661 |
| 3 2 | 1 1 | 65 | | 0.530041 |
| 3 2 | 2 1 | 66 | | -0.378657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007065 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012902 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018642 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025958 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017811 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025166 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012947 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013744 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008181 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011784 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008501 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016988 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018619 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023238 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012064 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015766 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018461 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021397 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008862 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010384 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009164 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010973 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007756 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009056 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008462 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012747 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017425 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012763 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017463 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008184 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009785 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007590 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008098 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009717 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010735 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008314 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008972 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013995 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015618 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006905 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007269 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009461 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010869 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011099 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012853 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011784 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016988 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023238 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015766 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021398 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010384 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010973 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006730 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008992 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010353 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006907 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007957 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007756 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009056 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009785 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007302 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007605 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007590 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008098 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009717 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010735 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008314 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008972 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013995 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015618 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006904 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007269 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009461 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010869 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011098 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012853 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007342 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011456 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010053 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015231 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006831 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011479 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012404 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014793 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007888 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007301 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007605 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007065 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012902 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018642 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025959 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017812 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025167 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012948 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013744 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008502 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007342 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011456 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015231 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011479 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014793 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006729 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008992 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010353 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006907 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007957 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008181 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007888 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008462 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012747 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017425 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012763 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017463 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008184 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018619 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010053 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012065 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006831 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018462 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012404 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008862 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.006715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0614 %
Double Excitation Contribution (+/-): 0.7285 % / 2.2102 %
||T1||/||T2|| : 5.7471
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 | | -0.542560 |
| 2 3 | 2 1 | 97 | | 0.372878 |
| 3 2 | 1 1 | 65 | | 0.542560 |
| 3 2 | 2 1 | 66 | | -0.372878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007239 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013773 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019556 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026920 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018473 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025933 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013300 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014127 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008394 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012146 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009058 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017504 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019570 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023910 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012683 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016205 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019351 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021939 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009185 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010616 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009567 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011218 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007635 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008908 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009375 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013338 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017702 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012926 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017445 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008096 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009726 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007798 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008313 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009975 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011031 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008532 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009194 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014363 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016016 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007085 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007429 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009684 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011125 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011360 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013151 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012146 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017504 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.023910 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.016205 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021939 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010616 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011218 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008883 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010216 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007841 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007635 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008908 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009726 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007475 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007318 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007798 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008313 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009975 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011031 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008532 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009194 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014363 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016016 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007085 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007429 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009684 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011125 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011360 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013151 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007323 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011473 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010332 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015132 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007054 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011474 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012753 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014615 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007767 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007475 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007318 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007239 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013773 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019556 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026920 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018473 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025933 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013300 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014127 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009058 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007323 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011473 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015132 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011474 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014615 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008883 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010216 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007841 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008394 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007767 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009375 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013338 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.017702 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012926 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017445 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008096 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019570 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010332 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012683 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007054 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019351 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012753 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009185 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.197039
Printed all double excitations greater than 0.006857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8363 %
Double Excitation Contribution (+/-): 0.9135 % / 2.2502 %
||T1||/||T2|| : 5.5325
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 | | 0.428030 |
| 2 3 | 2 1 | 97 | | 0.504113 |
| 2 3 | 4 1 | 99 | | 0.202865 |
| 3 2 | 1 1 | 65 | | 0.427922 |
| 3 2 | 2 1 | 66 | | 0.503977 |
| 3 2 | 4 1 | 68 | | 0.202813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010849 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015798 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022063 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014438 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020871 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.011519 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011173 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010019 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024277 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014899 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018953 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020144 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015227 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012765 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016135 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017815 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008346 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009622 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007525 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008875 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010493 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012241 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012595 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017082 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.024196 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016697 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023623 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011968 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013048 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007839 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007617 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007571 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009167 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010012 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012291 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013446 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007524 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008644 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009161 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010557 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010022 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014903 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020149 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012768 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017819 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.009624 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008877 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007486 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008713 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009661 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007769 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008592 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.012806 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.014504 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007204 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009036 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010460 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010495 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012244 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013052 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007841 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009165 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010010 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012288 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013442 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007522 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008642 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009158 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010554 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012208 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015261 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019452 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.021602 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008022 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014757 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017089 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020011 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008022 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009460 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008631 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010462 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010852 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015801 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022069 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014441 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020876 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.011522 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011176 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024284 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012212 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015265 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.021608 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014761 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020017 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009462 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007484 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008711 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009658 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007767 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008589 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.012803 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.014500 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007202 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009034 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010457 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008765 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008935 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010465 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012598 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017087 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.024203 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016701 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023629 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011972 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018957 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019457 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015231 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008025 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007619 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007573 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008767 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016140 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017094 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008937 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008348 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008024 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007526 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.007115
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= 0.317329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313776 8.538293
2 0.317357 8.635725
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.054690140598595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2591 %
Double Excitation Contribution (+/-): 0.6725 % / 2.0684 %
||T1||/||T2|| : 5.9569
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 | | 0.530233 |
| 2 3 | 2 1 | 97 | | -0.378782 |
| 3 2 | 1 1 | 65 | | 0.530232 |
| 3 2 | 2 1 | 66 | | -0.378782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007039 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012532 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018194 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025468 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017496 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024917 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012890 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013681 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008177 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011359 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008220 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016477 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018112 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022691 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011758 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015414 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018182 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021127 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008803 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010328 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009100 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010908 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007718 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009018 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008224 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012468 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017125 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012568 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017304 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008152 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009741 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007354 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007884 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009468 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010490 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008134 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008805 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013738 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015373 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006824 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007196 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009372 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010783 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011042 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012798 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011359 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016477 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022691 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015414 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021127 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010328 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010908 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008840 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010208 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006849 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007900 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007718 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009018 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009741 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007213 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007562 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007354 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007884 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009468 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010490 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008134 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008805 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013738 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015373 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006824 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007196 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009372 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010783 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011042 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012798 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007075 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011147 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009801 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014906 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006685 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011267 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012232 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014626 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007844 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007213 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007562 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007039 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012532 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018194 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025468 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017496 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024917 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012890 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013681 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008220 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007075 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011147 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014906 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011267 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014626 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008840 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010208 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006849 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007900 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008177 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007844 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008224 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012468 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017125 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012568 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017304 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008152 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018112 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009801 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011758 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006685 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018182 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012232 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008803 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.006622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1383 %
Double Excitation Contribution (+/-): 0.7072 % / 2.1544 %
||T1||/||T2|| : 5.8262
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 | | -0.542900 |
| 2 3 | 2 1 | 97 | | 0.372901 |
| 3 2 | 1 1 | 65 | | 0.542899 |
| 3 2 | 2 1 | 66 | | -0.372901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007218 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013453 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019135 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026439 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018164 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025688 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013247 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014068 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006788 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008394 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011728 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008770 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017002 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019057 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023372 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012373 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015857 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019070 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021672 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009129 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010564 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009505 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011156 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007598 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008871 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009202 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013097 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017416 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012743 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017290 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008065 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009683 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007558 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008096 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009721 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010784 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008353 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009028 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014104 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015770 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007006 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007360 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009597 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011041 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011307 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013100 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011728 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017002 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.023372 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015857 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021672 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010564 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011156 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008731 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010069 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007785 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007598 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008871 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009683 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007400 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007278 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007558 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008096 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009721 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010784 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008353 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009028 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014104 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015770 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007006 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007360 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009597 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011041 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011307 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013100 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007069 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011186 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010078 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014823 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006913 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011276 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012581 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014453 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007725 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007400 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007278 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007218 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013453 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019135 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026439 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018164 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025688 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013247 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014068 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008770 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007069 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011186 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.014823 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011276 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014453 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008731 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010069 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007785 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006788 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008394 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007725 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009202 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013097 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.017416 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012743 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017290 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008065 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019057 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010078 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012373 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006913 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019070 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012581 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009129 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.006767
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313773 8.538188
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.058274581539422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2622 %
Double Excitation Contribution (+/-): 0.6716 % / 2.0661 %
||T1||/||T2|| : 5.9604
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 | | 0.530250 |
| 2 3 | 2 1 | 97 | | -0.378782 |
| 3 2 | 1 1 | 65 | | 0.530249 |
| 3 2 | 2 1 | 66 | | -0.378782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007037 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012514 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018169 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025440 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017481 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024906 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012886 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013678 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008177 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011343 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008208 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016458 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018087 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022667 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011745 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015401 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018169 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021115 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008799 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010324 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009097 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010906 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007717 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009017 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008218 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012458 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017113 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012560 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017301 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008151 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009741 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007346 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007875 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009455 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010476 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008125 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008796 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013726 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015360 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006818 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007192 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009367 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010777 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011038 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012793 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011343 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016458 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022667 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015401 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021115 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010324 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010906 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008836 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010203 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006847 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007898 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007717 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009017 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009741 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007213 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007564 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007346 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007875 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009455 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010476 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008125 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008796 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013726 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015360 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006818 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007192 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009367 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010777 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011038 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012793 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007069 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011139 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009790 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014897 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006678 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011261 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012225 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014622 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007844 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007213 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007564 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007037 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012515 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018169 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025440 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017481 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024906 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012886 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013678 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008208 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007069 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011139 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014897 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011261 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014622 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008836 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010203 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006847 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007898 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008177 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007844 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008218 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012458 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017113 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012560 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017301 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008151 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018087 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009790 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011745 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006678 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018169 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012225 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008799 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.006618
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9891083971
Total MP2 energy: -107.3611237810
Total CC2 energy: -107.3652774871
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2290851 | 6.23372 | 50278.376 | 92.02 |
| ^1A1 | 2 | 0.2864725 | 7.79531 | 62873.444 | 92.34 |
| ^1A1 | 3 | 0.2922864 | 7.95352 | 64149.441 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2282096 | 6.20990 | 50086.228 | 96.80 |
| ^3A1 | 2 | 0.2816062 | 7.66290 | 61805.422 | 97.40 |
| ^3A1 | 3 | 0.2851273 | 7.75871 | 62578.198 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2215315 | 6.02818 | 48620.551 | 91.95 |
| ^1B1 | 2 | 0.2951824 | 8.03232 | 64785.056 | 92.11 |
| ^1B1 | 3 | 0.3020127 | 8.21818 | 66284.116 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2210676 | 6.01556 | 48518.729 | 97.07 |
| ^3B1 | 2 | 0.2942194 | 8.00612 | 64573.700 | 96.94 |
| ^3B1 | 3 | 0.3000340 | 8.16434 | 65849.858 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2215315 | 6.02818 | 48620.551 | 91.95 |
| ^1B2 | 2 | 0.2951824 | 8.03232 | 64785.056 | 92.11 |
| ^1B2 | 3 | 0.3020127 | 8.21818 | 66284.116 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2210676 | 6.01556 | 48518.729 | 97.07 |
| ^3B2 | 2 | 0.2942194 | 8.00612 | 64573.700 | 96.94 |
| ^3B2 | 3 | 0.3000340 | 8.16434 | 65849.858 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2864727 | 7.79532 | 62873.497 | 92.04 |
| ^1A2 | 2 | 0.2876820 | 7.82823 | 63138.900 | 92.29 |
| ^1A2 | 3 | 0.3527077 | 9.59766 | 77410.386 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2851250 | 7.75864 | 62577.695 | 97.25 |
| ^3A2 | 2 | 0.2874283 | 7.82132 | 63083.213 | 97.12 |
| ^3A2 | 3 | 0.3521615 | 9.58280 | 77290.509 | 96.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1361923491
2 ^1A1 -107.0788049936
3 ^1A1 -107.0729911263
1 ^3A1 -107.1370678387
2 ^3A1 -107.0836712633
3 ^3A1 -107.0801502347
1 ^1B1 -107.1437459529
2 ^1B1 -107.0700950515
3 ^1B1 -107.0632648309
1 ^3B1 -107.1442098916
2 ^3B1 -107.0710580565
3 ^3B1 -107.0652434530
1 ^1B2 -107.1437459529
2 ^1B2 -107.0700950515
3 ^1B2 -107.0632648309
1 ^3B2 -107.1442098916
2 ^3B2 -107.0710580565
3 ^3B2 -107.0652434530
1 ^1A2 -107.0788047520
2 ^1A2 -107.0775954885
3 ^1A2 -107.0125698115
1 ^3A2 -107.0801525276
2 ^3A2 -107.0778492182
3 ^3A2 -107.0131160152
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.3652774871
Total CCSD energy: -107.3612284478
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2698066 | 7.34181 | 59215.713 | 95.37 |
| ^1A1 | 2 | 0.3177226 | 8.64567 | 69732.040 | 95.26 |
| ^1A1 | 3 | 0.3336694 | 9.07961 | 73231.962 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2675772 | 7.28115 | 58726.407 | 98.36 |
| ^3A1 | 2 | 0.3085301 | 8.39553 | 67714.533 | 98.60 |
| ^3A1 | 3 | 0.3143774 | 8.55465 | 68997.870 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2562603 | 6.97320 | 56242.636 | 95.16 |
| ^1B1 | 2 | 0.3328192 | 9.05647 | 73045.360 | 95.41 |
| ^1B1 | 3 | 0.3366344 | 9.16029 | 73882.705 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2537123 | 6.90386 | 55683.405 | 98.40 |
| ^3B1 | 2 | 0.3304636 | 8.99237 | 72528.385 | 98.44 |
| ^3B1 | 3 | 0.3331005 | 9.06413 | 73107.115 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2562603 | 6.97320 | 56242.636 | 95.16 |
| ^1B2 | 2 | 0.3328192 | 9.05647 | 73045.360 | 95.41 |
| ^1B2 | 3 | 0.3366344 | 9.16029 | 73882.705 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2537123 | 6.90386 | 55683.405 | 98.40 |
| ^3B2 | 2 | 0.3304636 | 8.99237 | 72528.385 | 98.44 |
| ^3B2 | 3 | 0.3331005 | 9.06413 | 73107.115 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3177237 | 8.64570 | 69732.283 | 95.12 |
| ^1A2 | 2 | 0.3189980 | 8.68038 | 70011.968 | 95.36 |
| ^1A2 | 3 | 0.3912240 | 10.64575 | 85863.736 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3143765 | 8.55462 | 68997.677 | 98.51 |
| ^3A2 | 2 | 0.3185624 | 8.66852 | 69916.360 | 98.44 |
| ^3A2 | 3 | 0.3902671 | 10.61971 | 85653.737 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0914218044
2 ^1A1 -107.0435058913
3 ^1A1 -107.0275590743
1 ^3A1 -107.0936512448
2 ^3A1 -107.0526983291
3 ^3A1 -107.0468510159
1 ^1B1 -107.1049681393
2 ^1B1 -107.0284092937
3 ^1B1 -107.0245940719
1 ^3B1 -107.1075161849
2 ^3B1 -107.0307648081
3 ^3B1 -107.0281279198
1 ^1B2 -107.1049681393
2 ^1B2 -107.0284092937
3 ^1B2 -107.0245940719
1 ^3B2 -107.1075161849
2 ^3B2 -107.0307648081
3 ^3B2 -107.0281279198
1 ^1A2 -107.0435047864
2 ^1A2 -107.0422304447
3 ^1A2 -106.9700044765
1 ^3A2 -107.0468518990
2 ^3A2 -107.0426660704
3 ^3A2 -106.9709613037
Total SCF energy: -106.9891083971
Total RSTAR energy: -107.3612284478
Total CC3 energy: -107.3720472150
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2647973 | 7.20550 | 58116.289 | 91.12 |
| ^1A1 | 2 | 0.3162633 | 8.60596 | 69411.770 | 91.90 |
| ^1A1 | 3 | 0.3291364 | 8.95626 | 72237.084 | 90.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2631933 | 7.16186 | 57764.263 | 96.48 |
| ^3A1 | 2 | 0.3088889 | 8.40530 | 67793.284 | 97.44 |
| ^3A1 | 3 | 0.3137684 | 8.53807 | 68864.194 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2532752 | 6.89197 | 55587.480 | 91.29 |
| ^1B1 | 2 | 0.3294831 | 8.96569 | 72313.190 | 91.49 |
| ^1B1 | 3 | 0.3349404 | 9.11419 | 73510.913 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2516301 | 6.84720 | 55226.417 | 96.90 |
| ^3B1 | 2 | 0.3277785 | 8.91931 | 71939.071 | 96.85 |
| ^3B1 | 3 | 0.3319944 | 9.03403 | 72864.354 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2532752 | 6.89197 | 55587.480 | 91.29 |
| ^1B2 | 2 | 0.3294831 | 8.96569 | 72313.190 | 91.49 |
| ^1B2 | 3 | 0.3349404 | 9.11419 | 73510.913 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2516301 | 6.84720 | 55226.417 | 96.90 |
| ^3B2 | 2 | 0.3277785 | 8.91931 | 71939.071 | 96.85 |
| ^3B2 | 3 | 0.3319944 | 9.03403 | 72864.354 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3162646 | 8.60600 | 69412.055 | 91.60 |
| ^1A2 | 2 | 0.3176026 | 8.64241 | 69705.712 | 91.80 |
| ^1A2 | 3 | 0.3892608 | 10.59233 | 85432.868 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3137726 | 8.53819 | 68865.132 | 97.26 |
| ^3A2 | 2 | 0.3173571 | 8.63573 | 69651.826 | 97.14 |
| ^3A2 | 3 | 0.3885466 | 10.57289 | 85276.124 | 96.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1072499175
2 ^1A1 -107.0557839196
3 ^1A1 -107.0429108388
1 ^3A1 -107.1088538652
2 ^3A1 -107.0631582832
3 ^3A1 -107.0582788565
1 ^1B1 -107.1187720186
2 ^1B1 -107.0425640752
3 ^1B1 -107.0371068479
1 ^3B1 -107.1204171402
2 ^3B1 -107.0442686868
3 ^3B1 -107.0400527874
1 ^1B2 -107.1187720186
2 ^1B2 -107.0425640752
3 ^1B2 -107.0371068479
1 ^3B2 -107.1204171402
2 ^3B2 -107.0442686868
3 ^3B2 -107.0400527874
1 ^1A2 -107.0557826200
2 ^1A2 -107.0544446172
3 ^1A2 -106.9827864218
1 ^3A2 -107.0582745815
2 ^3A2 -107.0546901406
3 ^3A2 -106.9835006017
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 62022.061 15665.409
Date and time (Linux) : Thu Jan 23 11:52:53 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 13 minutes 47 seconds
Total wall time used in DALTON: 4 hours 21 minutes 7 seconds
Date and time (Linux) : Thu Jan 23 11:52:53 2020
Host name : nazare066.cluster
Reference in New Issue Copy Permalink