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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:31:38 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 2.100
*******************************************************************
*********** 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 0.56636347 Isotope 1
3 : 0.00000000 0.00000000 -1.53363653 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5336365256
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.327525 0.000000 1.000000 0.000000
IC 6.327525 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79869.93 MHz ( 2.664174 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.11 seconds
Total CPU time used in HERMIT: 4.39 seconds
Total wall time used in HERMIT: 1.11 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
-26.383409 -2.629081 -1.527804 -0.663935 -0.180053
-0.104918
Huckel EWMO eigenvalues for symmetry : 2
-0.740977 -0.119023
Huckel EWMO eigenvalues for symmetry : 3
-0.740977 -0.119023
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:31:40 2020
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.55 seconds
@ 1 -106.683178228 2.11D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.965330
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.819533968 7.41D-01 -1.36D-01 4 1 1 0
Virial theorem: -V/T = 1.999555
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.840583633 2.02D-01 -2.10D-02 4 1 1 0
Virial theorem: -V/T = 1.987048
@ MULPOP Li 0.59; F -0.59;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.843583574 4.28D-02 -3.00D-03 4 1 1 0
Virial theorem: -V/T = 1.989820
@ MULPOP Li 0.56; F -0.56;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.843971997 1.08D-02 -3.88D-04 4 1 1 0
Virial theorem: -V/T = 1.989718
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 6 -106.844001633 2.27D-03 -2.96D-05 4 1 1 0
Virial theorem: -V/T = 1.989733
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 7 -106.844002843 3.96D-04 -1.21D-06 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 8 -106.844002864 5.43D-05 -2.14D-08 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 9 -106.844002864 1.02D-05 -4.82D-10 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 10 -106.844002864 2.14D-06 -1.48D-11 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 11 -106.844002864 4.21D-07 -6.11D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.844002864454 4.21D-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 -26.12614651 -2.40627478 -1.41212213 -0.53075513 0.00413036
0.04667403 0.06424533 0.13738652 0.17328820 0.19022262
0.21569426 0.34954310 0.43893448 0.44413112 0.47061266
0.50881351 0.59569444 0.74031536 0.86938701 0.96782252
1.00987536 1.03975952 1.21211306 1.26383359
2 B1 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136
0.46332242 0.49921429 0.57532230 0.69540089 0.95744741
1.12769341 1.26120804 1.37186929 1.37542868 1.46936013
1.59350354 1.97030601 2.59698143 3.23847315 4.33742660
4.80023016
3 B2 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136
0.46332242 0.49921429 0.57532230 0.69540089 0.95744741
1.12769341 1.26120804 1.37186929 1.37542868 1.46936013
1.59350354 1.97030601 2.59698143 3.23847315 4.33742660
4.80023016
4 A2 0.17328820 0.47061266 0.50881351 1.00987536 1.21211306
1.26383359 1.33388620 2.00030603 2.41741069 4.85166842
5.96863049 12.06085630 12.07636729 15.23437765 15.55461992
31.90080677
E(LUMO) : 0.00413036 au (symmetry 1)
- E(HOMO) : -0.53075513 au (symmetry 1)
------------------------------------------
gap : 0.53488549 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.467 0.884
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.844002864454
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -119.701145721597
@ Final gradient norm: 0.000000420744
Date and time (Linux) : Thu Jan 23 07:31:40 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 0.0001 0.9783 0.1598 -0.0492 -0.0059 0.0355 -0.0454
2 Li :s 0.0002 0.0302 -0.1429 0.2509 -0.0997 0.0736 0.0582
3 Li :s 0.0007 0.0126 -0.0702 -0.0044 -11.7880 12.9434 -36.8002
4 Li :s 0.0012 -0.0775 0.0258 -0.0115 20.5667 -26.8581 63.3846
5 Li :s -0.0000 0.0030 -0.0012 0.0007 -2.9334 2.9828 -6.1480
6 Li :pz 0.0000 -0.0021 -0.0802 0.1640 0.0198 0.0090 -0.0264
7 Li :pz 0.0010 -0.1113 0.1225 -0.0919 -0.2462 -2.4977 -1.2889
8 Li :pz 0.0000 -0.0029 0.0013 -0.0268 -0.0733 -1.0998 -1.0843
9 Li :pz -0.0000 0.0005 -0.0002 0.0027 0.4952 1.3783 0.7192
10 Li :dxx 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869
11 Li :dyy 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869
12 Li :dzz 0.0000 -0.0082 -0.0092 0.0127 -0.0433 -0.4384 -0.1442
13 Li :dxx -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006
14 Li :dyy -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006
15 Li :dzz -0.0001 0.0042 0.0118 0.0231 0.0461 1.0750 0.0947
16 Li :dxx -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215
17 Li :dyy -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215
18 Li :dzz -0.0002 0.0113 -0.0052 -0.0158 -2.2735 2.8912 -6.9142
19 Li :fxxz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664
20 Li :fyyz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664
21 Li :fzzz -0.0000 0.0053 -0.0147 0.0140 -0.0025 0.0077 -0.0110
22 Li :fxxz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524
23 Li :fyyz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524
24 Li :fzzz -0.0001 0.0088 -0.0105 0.0067 0.0417 0.2902 0.1667
25 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132
26 Li :g500 0.0000 0.0006 0.0001 -0.0020 0.0146 0.0083 0.0263
27 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086
28 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132
29 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086
30 Li :g500 0.0000 -0.0006 -0.0014 -0.0017 -0.0117 -0.0929 -0.0330
31 F :s 1.0018 -0.0027 0.0080 0.0019 -0.0007 -0.0002 -0.0014
32 F :s 0.0079 0.1392 -0.9380 -0.0168 0.0208 -0.0343 -0.0343
33 F :s 0.0003 -0.0048 0.0044 -0.0265 0.0096 0.0052 0.0158
34 F :s -0.0025 0.0001 -0.0032 0.0096 0.0150 -0.0147 0.0105
35 F :s -0.0049 0.0386 0.0097 -0.0053 0.1841 1.9500 0.9604
36 F :pz -0.0003 -0.0816 0.0353 -0.9777 0.0150 -0.0400 -0.0193
37 F :pz -0.0000 0.0006 -0.0019 -0.0139 0.0090 0.0977 0.0423
38 F :pz 0.0000 -0.0007 0.0086 0.0941 -0.0416 -0.4173 -0.1821
39 F :pz 0.0004 0.0011 -0.0011 -0.0482 -0.0464 -0.4748 -0.2647
46 F :dxx 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144
47 F :dyy 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144
48 F :dzz 0.0003 0.0039 -0.0093 -0.0070 0.0108 0.0265 0.0202
52 F :fxxz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153
53 F :fyyz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153
54 F :fzzz 0.0000 -0.0013 0.0016 -0.0128 0.0033 0.0346 0.0148
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0457 -0.0000 0.0584 0.0245 -0.0929 0.0306 0.2476
2 Li :s 0.0796 -0.0000 0.2536 -0.0721 -0.0520 0.2717 0.4524
3 Li :s 23.8612 -0.0000 61.0500 -15.0867 -37.9262 -58.0392 -25.9296
4 Li :s -50.9220 0.0000-101.3336 19.3761 87.3105 92.0354 18.8927
5 Li :s 3.6288 -0.0000 6.5173 -1.1629 -4.2513 -4.3879 -1.0535
6 Li :pz 0.0030 0.0000 -0.0524 0.0232 -0.0629 -0.0433 -0.0244
7 Li :pz -5.8222 -0.0000 1.8564 -4.3455 13.5507 -6.1342 -15.9283
8 Li :pz -2.3399 -0.0000 0.6479 -2.6346 2.6021 -1.5683 -1.2785
9 Li :pz 1.0288 0.0000 -0.2270 0.8835 -0.6755 0.4065 0.2799
10 Li :dxx -0.0888 0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212
11 Li :dyy -0.0888 -0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212
12 Li :dzz -0.5627 -0.0000 0.0092 -1.2385 1.3232 -0.7163 -2.4670
13 Li :dxx 1.5310 -1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766
14 Li :dyy 1.5310 1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766
15 Li :dzz 0.6784 0.0000 0.7367 3.4454 -1.4353 0.7703 6.2500
16 Li :dxx 5.6535 0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048
17 Li :dyy 5.6535 -0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048
18 Li :dzz 6.4745 0.0000 11.2984 -3.0968 -11.4831 -11.0771 -2.5191
19 Li :fxxz 0.2886 0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297
20 Li :fyyz 0.2886 -0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297
21 Li :fzzz 0.0354 -0.0000 0.0076 -0.0168 -0.0567 -0.0046 -0.0663
22 Li :fxxz 0.6440 -0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071
23 Li :fyyz 0.6440 0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071
24 Li :fzzz 0.6283 0.0000 -0.2218 0.7282 -1.4483 0.8932 1.0372
25 Li :g500 -0.0480 0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161
26 Li :g500 -0.0960 0.0000 0.0720 0.1679 0.0760 -0.3104 0.0322
27 Li :g500 -0.0916 0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722
28 Li :g500 -0.0480 -0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161
29 Li :g500 -0.0916 -0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722
30 Li :g500 -0.0767 -0.0000 -0.0112 -0.2934 0.1964 -0.0975 -0.6939
31 F :s 0.0074 0.0000 -0.0033 -0.0135 -0.0160 -0.0070 0.0398
32 F :s 0.1019 0.0000 -0.0234 0.0404 0.0814 -0.1057 0.1355
33 F :s -0.0786 -0.0000 0.0467 0.1953 0.2037 0.0948 -0.5566
34 F :s -0.1854 -0.0000 0.1325 0.4102 0.6037 0.1978 -1.9068
35 F :s 5.3204 0.0000 -2.2075 2.0128 -12.8058 3.6458 19.9378
36 F :pz -0.0273 -0.0000 0.0552 0.0943 0.0436 0.0270 0.0587
37 F :pz 0.2178 -0.0000 -0.0361 0.2463 -0.4452 0.2527 0.0979
38 F :pz -0.9090 0.0000 0.1498 -1.0742 1.8664 -1.0602 -0.4815
39 F :pz -1.1324 -0.0000 0.4588 -0.7519 2.7759 -1.2495 -3.3581
40 F :dxx -0.0020 0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146
41 F :dyy -0.0020 -0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146
42 F :dzz -0.0031 0.0000 0.0009 0.0054 0.0086 0.0008 -0.0154
43 F :dxx -0.0074 0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407
44 F :dyy -0.0074 -0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407
45 F :dzz -0.0026 -0.0000 0.0026 0.0145 0.0084 0.0084 -0.0440
46 F :dxx -0.1079 -0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198
47 F :dyy -0.1079 0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198
48 F :dzz -0.0241 -0.0000 0.0418 0.2527 0.1152 0.1620 -0.6817
52 F :fxxz 0.0764 -0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416
53 F :fyyz 0.0764 0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416
54 F :fzzz 0.0741 -0.0000 -0.0102 0.0902 -0.1531 0.0858 0.0366
56 F :g500 -0.0009 -0.0000 0.0009 0.0036 0.0026 0.0024 -0.0112
57 F :g500 -0.0020 0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104
59 F :g500 -0.0020 -0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000
2 Li :px 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000
3 Li :px -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000
4 Li :px 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000
5 Li :dxz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000
6 Li :dxz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000
7 Li :dxz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000
8 Li :fxxx -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840
9 Li :fxyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519
10 Li :fxzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000
11 Li :fxxx -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643
12 Li :fxyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929
13 Li :fxzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000
14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062
15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185
16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 -0.0000
17 F :px -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000
18 F :px 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000
19 F :px 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000
20 F :px -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000
23 F :dxz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000
27 F :fxxx -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014
28 F :fxyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041
29 F :fxzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000
Orbital 8 9 10 11
1 Li :px 0.0661 -0.3215 0.0147 0.1046
2 Li :px -1.5357 -1.3219 -5.0609 -3.6257
3 Li :px 1.1712 -1.9860 0.1945 0.1674
4 Li :px -0.3168 0.5341 -0.0487 -0.0406
5 Li :dxz 1.8833 0.7327 -1.9189 1.8262
6 Li :dxz -8.8407 -4.0479 3.2175 -10.2213
7 Li :dxz 1.4260 0.5094 -0.7459 0.9946
8 Li :fxxx 0.0072 -0.1469 0.1386 0.2637
9 Li :fxyy 0.0072 -0.1469 0.1386 0.2637
10 Li :fxzz 0.2240 -0.2162 -0.3255 -0.7087
11 Li :fxxx 0.0118 0.5793 0.3919 0.1714
12 Li :fxyy 0.0118 0.5793 0.3919 0.1714
13 Li :fxzz -0.8369 0.1641 -0.6024 -0.0026
14 Li :g500 0.6133 0.2883 -0.5538 0.8106
15 Li :g500 0.6133 0.2883 -0.5538 0.8106
16 Li :g500 0.6009 0.2368 -0.6960 0.7590
17 F :px 0.2781 0.2028 -0.1302 -0.3467
18 F :px 0.3871 0.0579 0.5209 0.3413
19 F :px -1.6547 -0.2441 -2.3249 -1.6177
20 F :px 1.8690 1.5080 6.1943 4.1120
22 F :dxz -0.0009 0.0015 -0.0042 -0.0322
23 F :dxz 0.0129 -0.0482 -0.1737 -0.3454
27 F :fxxx 0.1648 0.0277 0.2350 0.1666
28 F :fxyy 0.1648 0.0277 0.2350 0.1666
29 F :fxzz 0.1666 0.0217 0.2321 0.1833
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000
2 Li :py 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000
3 Li :py -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000
4 Li :py 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000
5 Li :dyz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000
6 Li :dyz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000
7 Li :dyz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000
8 Li :fxxy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519
9 Li :fyyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840
10 Li :fyzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000
11 Li :fxxy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929
12 Li :fyyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643
13 Li :fyzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000
14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185
15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062
16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 0.0000
17 F :py -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000
18 F :py 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000
19 F :py 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000
20 F :py -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000
23 F :dyz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000
27 F :fxxy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041
28 F :fyyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014
29 F :fyzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000
Orbital 8 9 10 11
1 Li :py 0.0661 -0.3215 0.0147 0.1046
2 Li :py -1.5357 -1.3219 -5.0609 -3.6257
3 Li :py 1.1712 -1.9860 0.1945 0.1674
4 Li :py -0.3168 0.5341 -0.0487 -0.0406
5 Li :dyz 1.8833 0.7327 -1.9189 1.8262
6 Li :dyz -8.8407 -4.0479 3.2175 -10.2213
7 Li :dyz 1.4260 0.5094 -0.7459 0.9946
8 Li :fxxy 0.0072 -0.1469 0.1386 0.2637
9 Li :fyyy 0.0072 -0.1469 0.1386 0.2637
10 Li :fyzz 0.2240 -0.2162 -0.3255 -0.7087
11 Li :fxxy 0.0118 0.5793 0.3919 0.1714
12 Li :fyyy 0.0118 0.5793 0.3919 0.1714
13 Li :fyzz -0.8369 0.1641 -0.6024 -0.0026
14 Li :g500 0.6133 0.2883 -0.5538 0.8106
15 Li :g500 0.6133 0.2883 -0.5538 0.8106
16 Li :g500 0.6009 0.2368 -0.6960 0.7590
17 F :py 0.2781 0.2028 -0.1302 -0.3467
18 F :py 0.3871 0.0579 0.5209 0.3413
19 F :py -1.6547 -0.2441 -2.3249 -1.6177
20 F :py 1.8690 1.5080 6.1943 4.1120
22 F :dyz -0.0009 0.0015 -0.0042 -0.0322
23 F :dyz 0.0129 -0.0482 -0.1737 -0.3454
27 F :fxxy 0.1648 0.0277 0.2350 0.1666
28 F :fyyy 0.1648 0.0277 0.2350 0.1666
29 F :fyzz 0.1666 0.0217 0.2321 0.1833
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8347 -1.6994 0.8409 -3.0751 -0.0789 -0.0000 0.1078
2 Li :dxy 3.7470 7.8630 -3.8493 11.4949 0.6503 0.0000 -0.2154
3 Li :dxy -1.8360 -1.6411 0.7516 -1.4322 -0.0790 -0.0000 0.0229
4 Li :fxyz -0.0262 0.1901 0.4115 0.0635 0.3642 0.0000 1.5940
5 Li :fxyz 0.0712 -0.6073 -1.1541 -0.0221 -0.1433 -0.0000 -1.0301
6 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 -0.2887 0.0326
7 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 0.2887 0.0326
8 Li :g500 -0.2864 -0.5764 0.3309 -1.1114 0.6483 -0.0000 -0.0705
9 F :dxy -0.0005 0.0013 -0.0002 -0.0035 0.0140 0.0000 0.0090
10 F :dxy -0.0003 -0.0014 -0.0120 -0.0051 -0.0168 -0.0000 0.0046
11 F :dxy 0.0004 -0.0142 -0.0758 -0.0094 -0.2518 -0.0000 -0.0175
13 F :fxyz 0.0002 0.0086 0.0160 0.0084 0.0337 0.0000 0.0285
Orbital 8 9 10
1 Li :dxy -0.8579 -0.5721 0.1700
2 Li :dxy 9.8767 -0.1489 1.0481
3 Li :dxy -0.9514 0.0232 -0.0892
4 Li :fxyz -0.1285 -1.0797 0.3307
5 Li :fxyz 0.0423 0.3149 -0.2192
6 Li :g500 -1.0855 0.0806 -0.1306
7 Li :g500 -1.0855 0.0806 -0.1306
8 Li :g500 -1.1383 -0.4121 -0.1188
9 F :dxy 0.0020 -0.0048 -0.0400
10 F :dxy 0.0197 0.1719 -0.0194
11 F :dxy 0.1489 1.6693 -0.0427
12 F :fxyz -0.0032 0.0015 -0.0916
13 F :fxyz 0.0033 0.0028 1.0664
14 F :g500 -0.0026 -0.0339 -0.0264
15 F :g500 -0.0026 -0.0339 -0.0264
16 F :g500 -0.0030 -0.0324 -0.0296
Total CPU time used in SIRIUS : 2.56 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Thu Jan 23 07:31:40 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 : -107.2141569140278392
Iter. 1: Coupled cluster CC2 energy : -107.2140600051478856
Iter. 2: Coupled cluster CC2 energy : -107.2167883424184964
Iter. 3: Coupled cluster CC2 energy : -107.2175538946958397
Iter. 4: Coupled cluster CC2 energy : -107.2174264949568538
Iter. 5: Coupled cluster CC2 energy : -107.2174143363455556
Iter. 6: Coupled cluster CC2 energy : -107.2174357500813926
Iter. 7: Coupled cluster CC2 energy : -107.2174386649812163
Iter. 8: Coupled cluster CC2 energy : -107.2174364266786313
Iter. 9: Coupled cluster CC2 energy : -107.2174364529688546
Iter. 10: Coupled cluster CC2 energy : -107.2174363996018087
Iter. 11: Coupled cluster CC2 energy : -107.2174363759286280
Iter. 12: Coupled cluster CC2 energy : -107.2174364004438303
Iter. 13: Coupled cluster CC2 energy : -107.2174364085129668
CC2 energy converged to within 0.10D-07 is -107.217436408513
Final 2-norm of the CC vector function: 7.70117846D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8440028645
Total MP2 energy: -107.2141569140
Total CC2 energy: -107.2174364085
+--------------------------------------------+
! 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.170
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 0.2417086848 6.5772278903
2 0.3215575623 8.7500263735
3 0.3497395680 9.5168977586
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.975727723663539
@@ 1 2 -106.895878846206543
@@ 1 3 -106.867696840500528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7791 %
Double Excitation Contribution : 7.2209 %
||T1||/||T2|| : 3.5845
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 | | 0.763902 |
| 1 1 | 3 4 | 171 | | -0.497039 |
| 1 1 | 6 4 | 174 | | -0.200496 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.055416 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.055416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.192644
Printed all double excitations greater than 0.053744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6102 %
Double Excitation Contribution : 7.3898 %
||T1||/||T2|| : 3.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.842124 |
| 1 1 | 4 4 | 172 | | -0.350706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065501 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.061302 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.055865 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.061441 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.055865 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.061441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1057 %
Double Excitation Contribution : 7.8943 %
||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 | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.566062 |
| 1 1 | 3 4 | 171 | | 0.709508 |
| 1 1 | 6 4 | 174 | | 0.258222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | -0.011568 |
| 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.012417 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015319 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.018627 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.017926 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.021978 |
| 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | -0.011721 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.015391 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.018669 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | 0.011712 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.013028 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.013470 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.014885 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.019728 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.042240 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.013503 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.012905 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.043241 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.032366 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.014887 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.022531 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.011966 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018466 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.017430 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.014030 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.052400 |
| 1 1 1 1 | 9 3 4 4 | 177 171 | 15747 | -0.013254 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.012532 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.051679 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.039141 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.015399 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.028564 |
| 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.011629 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013860 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.013844 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.012200 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.022243 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.013662 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.016923 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.013139 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022973 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.038511 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.039578 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.041720 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.043855 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.022724 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.026101 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016884 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.016526 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | 0.011273 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.011348 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.025163 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.044718 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.044320 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.051703 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.050534 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.030534 |
| 2 1 2 1 | 9 3 1 4 | 233 171 | 27199 | 0.011730 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.031819 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.020603 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.020355 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.013439 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.014109 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.015101 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.013260 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.018622 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.015717 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.012093 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022973 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.038511 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.039579 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.041720 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.043855 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.022724 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.026100 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016884 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.016526 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | 0.011273 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.011348 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.025162 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.044718 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.044319 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.051702 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.050534 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.030534 |
| 3 1 3 1 | 9 3 1 4 | 264 171 | 34887 | 0.011730 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.031819 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.020603 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.020355 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.013439 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.014109 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.015101 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.013262 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.018622 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.015717 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.012093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.011239
--------------------------
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.170
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 0.2408689355 6.5543771478
2 0.3193038605 8.6887000274
3 0.3490791634 9.4989272361
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.976567473026549
@@ 1 2 -106.898132548028570
@@ 1 3 -106.868357245071238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1861 %
Double Excitation Contribution (+/-): 1.0074 % / 1.8064 %
||T1||/||T2|| : 5.8769
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 | | 0.776183 |
| 1 1 | 3 4 | 171 | | -0.508535 |
| 1 1 | 6 4 | 174 | | -0.203872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007498 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009425 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.006772 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.006881 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.006792 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009902 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011806 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007572 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.009994 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007004 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007079 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008741 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024565 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007668 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.026677 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020459 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007576 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.015466 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007398 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007622 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006864 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.011886 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014184 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.016354 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012746 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010172 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007504 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011277 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013220 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020417 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023936 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.020479 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.022570 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024675 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028198 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.023790 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026188 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015358 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016957 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015803 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016958 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.010231 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011032 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009685 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010948 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.007272 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007116 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006800 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007655 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007976 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012003 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015025 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011871 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013294 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015545 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018505 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014221 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015792 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.010542 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011741 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010064 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010801 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007047 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007057 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007691 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011277 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013220 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020417 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023936 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.020479 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.022570 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024675 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028198 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.023790 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026188 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015358 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016957 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015803 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016958 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.010231 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011032 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009685 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010948 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.007272 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007116 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006800 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007655 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007976 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012003 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015025 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011871 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013294 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015545 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018505 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014221 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015792 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.010542 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011741 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010064 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010801 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007047 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007057 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1126 %
Double Excitation Contribution (+/-): 1.0532 % / 1.8342 %
||T1||/||T2|| : 5.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.844468 |
| 1 1 | 4 4 | 172 | | -0.366511 |
| 1 1 | 7 4 | 175 | | -0.216270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.008049 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.010215 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | -0.007498 |
| 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.007321 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | -0.007162 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | 0.006916 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010765 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.012791 |
| 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.006797 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.011118 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.007808 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.010000 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008726 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.008502 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.028273 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.008568 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008994 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.030504 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.023341 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010961 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.016085 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008615 |
| 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.007203 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.013532 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.010304 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.011935 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009273 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.006825 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013185 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.014403 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022829 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024783 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.024019 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026714 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.025446 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027917 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.027944 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.030720 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.014247 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015796 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.008438 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.008194 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.017267 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.018585 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.011113 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012027 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.010310 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.011801 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.008547 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.008269 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | 0.007182 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | 0.008189 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009058 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009974 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007819 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.010114 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.010719 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.011693 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.010558 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.012180 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.006902 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007022 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007572 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.006864 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013185 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.014404 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022829 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024783 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.024019 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026714 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.025446 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027917 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.027944 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.030720 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.014247 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015796 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.008438 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.008194 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.017267 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.018585 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.011113 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012027 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.010310 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.011801 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.008547 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.008269 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | 0.007182 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | 0.008189 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.009058 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009974 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007819 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.010114 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.010719 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.011693 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.010558 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.012180 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.006902 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007022 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007572 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.006864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.006797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8622 %
Double Excitation Contribution (+/-): 1.1542 % / 1.9836 %
||T1||/||T2|| : 5.5560
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 | | 0.551357 |
| 1 1 | 3 4 | 171 | | 0.673401 |
| 1 1 | 6 4 | 174 | | 0.255748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.008265 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007507 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.008773 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008748 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.010401 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.007503 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.008845 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007761 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.013036 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.022734 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021387 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015913 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007138 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.011036 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.008951 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.007688 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.009446 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.022762 |
| 1 1 1 1 | 9 3 4 4 | 177 171 | (-) 15747 | -0.007242 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.024082 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.018351 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007432 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.013451 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.010599 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008264 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.008071 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011282 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009304 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018553 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.017592 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018124 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019029 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.019660 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.020024 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019579 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.021367 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010347 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011098 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011885 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.012784 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007600 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.008249 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008081 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.010177 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.013572 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.018160 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.022280 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.019068 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.021172 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.021203 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024835 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.021898 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.023917 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012854 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.014479 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.014000 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.015008 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.009051 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.009751 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.008544 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.009631 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007582 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009046 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | -0.007097 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007733 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007163 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011281 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009305 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018553 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.017592 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018125 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019029 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.019659 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.020024 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019579 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.021367 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010347 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011099 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011885 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.012784 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007600 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.008249 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008081 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.010177 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.013571 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.018160 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.022280 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.019068 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.021172 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.021203 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024834 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.021898 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.023917 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012854 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.014479 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.014000 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.015008 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.009051 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.009751 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.008544 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.009631 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007582 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009046 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | -0.007097 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007732 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007163 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.007134 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.007134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.007086
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2876544555 7.8274759096
2 0.3133956260 8.5279287882
3 0.3671640573 9.9910422321
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.929781952965811
@@ 2 2 -106.904040782535716
@@ 2 3 -106.850272351184231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1345 %
Double Excitation Contribution : 6.8655 %
||T1||/||T2|| : 3.6831
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 | | 0.765464 |
| 1 2 | 3 1 | 127 | | -0.493875 |
| 1 2 | 6 1 | 130 | | -0.196131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.055123 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063029 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055597 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | 0.053194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.193012
Printed all double excitations greater than 0.052404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7072 %
Double Excitation Contribution : 7.2928 %
||T1||/||T2|| : 3.5654
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 | | 0.818647 |
| 2 1 | 2 4 | 95 | | -0.452163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.057601 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058577 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057154 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058345 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.058066 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.058908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1286 %
Double Excitation Contribution : 6.8714 %
||T1||/||T2|| : 3.6815
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 | | 0.836964 |
| 1 2 | 4 1 | 128 | | -0.359373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.054789 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.060751 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.060812 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.065820 |
| 1 1 2 1 | 17 16 1 4 | 141 184 | 36009 | 0.052549 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.057538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.193006
Printed all double excitations greater than 0.052427
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2864140965 7.7937240235
2 0.3123457507 8.4993602295
3 0.3655194032 9.9462889164
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.931022311993942
@@ 2 2 -106.905090657782921
@@ 2 3 -106.851917005324708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5996 %
Double Excitation Contribution (+/-): 0.7493 % / 1.6511 %
||T1||/||T2|| : 6.3765
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 | | 0.774384 |
| 1 2 | 3 1 | 127 | | -0.504328 |
| 1 2 | 6 1 | 130 | | -0.200310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009029 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010761 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.008143 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013730 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024604 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024588 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029359 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027821 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.017944 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008230 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.018090 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011335 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010382 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008764 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010997 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012815 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019818 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023006 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019760 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.021706 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023736 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.026834 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022599 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024476 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014513 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015888 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006856 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.014736 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015858 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.009424 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.010049 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008955 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009370 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | 0.007128 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | -0.007658 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006868 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007771 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014457 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014254 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.018347 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.016604 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012128 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011447 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007207 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006704 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007645 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011533 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014329 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011294 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012633 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.014873 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.017555 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013350 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.014592 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.009977 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.011042 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009328 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010047 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006387 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006598 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006658 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007363 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018949 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010693 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.020139 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012191 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.009250 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.006257 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.007562 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006567 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006910 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006838 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.006702 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.006571 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021471 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021723 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.017304 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.007035 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.012144 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012561 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.013295 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010749 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.008035 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.006436 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007836 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.016015 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009844 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.010366 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.011590 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.007673 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.009816 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1560 %
Double Excitation Contribution (+/-): 0.9936 % / 1.8504 %
||T1||/||T2|| : 5.8448
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 | | 0.828802 |
| 2 1 | 2 4 | 95 | | -0.470996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006980 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008224 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010696 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010096 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012607 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.007241 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010814 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007242 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007123 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007580 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008538 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009779 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007563 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009023 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029096 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008368 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007973 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029646 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013327 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014591 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023210 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025424 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.023741 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.025799 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.026352 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028890 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027004 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029485 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.015160 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016638 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007256 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007057 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016980 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018219 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.010946 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011816 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.010219 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011649 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008039 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007816 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007132 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008099 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014008 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015064 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011562 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008949 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006783 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012780 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008498 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012207 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012097 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016234 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013965 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014748 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009234 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009831 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009664 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009732 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007212 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.011905 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013275 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011230 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012341 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014464 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015915 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013300 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014594 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.008996 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009735 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008993 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009639 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.022412 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009564 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016139 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008221 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007601 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.012935 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013704 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016866 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025244 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.022240 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.025931 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.025335 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.029037 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.027469 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029705 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.015336 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016636 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007210 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.006996 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.017347 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.018264 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.011199 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011838 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006754 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.010457 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011659 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008160 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007806 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007289 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.006746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4533 %
Double Excitation Contribution (+/-): 0.8114 % / 1.7353 %
||T1||/||T2|| : 6.1860
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 | | 0.838008 |
| 1 2 | 4 1 | 128 | | -0.381414 |
| 1 2 | 7 1 | 131 | | -0.205748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031917
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2876544555 7.8274759096
2 0.3133956260 8.5279287882
3 0.3671640573 9.9910422321
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.929781952965840
@@ 3 2 -106.904040782535716
@@ 3 3 -106.850272351184231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1345 %
Double Excitation Contribution : 6.8655 %
||T1||/||T2|| : 3.6831
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 | | 0.765464 |
| 1 3 | 3 1 | 143 | | -0.493875 |
| 1 3 | 6 1 | 146 | | -0.196131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | 0.053194 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.055123 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063029 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.193012
Printed all double excitations greater than 0.052404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7072 %
Double Excitation Contribution : 7.2928 %
||T1||/||T2|| : 3.5654
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 | | 0.818647 |
| 3 1 | 2 4 | 95 | | -0.452163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.057601 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058577 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.058066 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058908 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.057154 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1286 %
Double Excitation Contribution : 6.8714 %
||T1||/||T2|| : 3.6815
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 | | 0.836964 |
| 1 3 | 4 1 | 144 | | -0.359373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.054789 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.060751 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.060812 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.065820 |
| 1 1 3 1 | 38 39 1 4 | 178 207 | 40554 | 0.052549 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.057538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.193006
Printed all double excitations greater than 0.052427
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2864140965 7.7937240235
2 0.3123457507 8.4993602295
3 0.3655194032 9.9462889164
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.931022311993956
@@ 3 2 -106.905090657782921
@@ 3 3 -106.851917005324694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5996 %
Double Excitation Contribution (+/-): 0.7493 % / 1.6511 %
||T1||/||T2|| : 6.3765
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 | | 0.774384 |
| 1 3 | 3 1 | 143 | | -0.504328 |
| 1 3 | 6 1 | 146 | | -0.200310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006567 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006838 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.006702 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.006571 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021471 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021723 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.017304 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.007035 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.012144 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.010366 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012815 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023006 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.021706 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.026834 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024476 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015888 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006856 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015858 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.010049 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009370 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | -0.007658 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013730 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024604 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024588 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029359 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027821 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.017944 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008230 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012561 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.013295 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010749 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.008035 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.006436 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007645 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014329 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012633 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.017555 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.014592 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.011042 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010047 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006387 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007771 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014457 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014254 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.018347 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.016604 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012128 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011447 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007207 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006704 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006598 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007836 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.018090 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011335 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010382 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008764 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.020139 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012191 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009029 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010761 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.008143 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006910 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006868 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007363 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006658 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018949 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010693 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.009250 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.016015 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009844 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.011590 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.007673 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | -0.007562 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.009816 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.006257 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006567 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019818 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011533 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023736 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.014873 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022599 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013350 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.009424 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014513 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.009977 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008955 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | -0.007128 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010997 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019760 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011294 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.014736 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1560 %
Double Excitation Contribution (+/-): 0.9936 % / 1.8504 %
||T1||/||T2|| : 5.8448
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 | | 0.828802 |
| 3 1 | 2 4 | 95 | | -0.470996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006980 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008224 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010696 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010096 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012607 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.007241 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010814 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007242 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007123 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007580 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008538 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009779 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007563 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009023 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029096 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008368 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007973 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029646 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013704 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016866 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025244 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022240 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.025931 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025335 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.029037 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027469 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029705 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.015336 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016636 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007210 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.006996 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017347 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018264 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.011199 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011838 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.010457 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011659 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008160 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007806 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007289 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008101 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014008 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015064 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011562 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008949 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006783 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007212 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013275 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012341 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015915 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014594 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009735 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009639 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012780 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008498 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012207 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012097 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016234 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013965 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014748 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009234 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009831 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009664 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009732 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.022412 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009564 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016139 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008221 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007601 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.012935 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014591 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025424 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.025799 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028890 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029485 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016638 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007057 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.018219 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011816 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011649 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007816 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008099 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006754 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013327 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023210 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.023741 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.026352 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027004 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.015160 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007256 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.016980 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.010946 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.010219 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008039 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007132 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.011905 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011230 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014464 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013300 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.008996 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.006746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4533 %
Double Excitation Contribution (+/-): 0.8114 % / 1.7353 %
||T1||/||T2|| : 6.1860
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 | | 0.838008 |
| 1 3 | 4 1 | 144 | | -0.381414 |
| 1 3 | 7 1 | 147 | | -0.205748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031917
*******************************************************************************
--------------------------
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. 65
Start vector guessed from diagonal
... selected element no. 96
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 0.3576574915 9.7323554181
2 0.3588649567 9.7652122150
3 0.4178790289 11.3710668097
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.859778916965610
@@ 4 2 -106.858571451859518
@@ 4 3 -106.799557379574892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1301 %
Double Excitation Contribution : 6.8699 %
||T1||/||T2|| : 3.6819
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 | | 0.575548 |
| 2 3 | 2 1 | 97 | | -0.326302 |
| 3 2 | 1 1 | 65 | | 0.575602 |
| 3 2 | 2 1 | 66 | | -0.326331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013515 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015968 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012253 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024217 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039949 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.040005 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044166 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.043822 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024926 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013697 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027046 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016852 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015210 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013410 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021744 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035577 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035492 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038830 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.038852 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021481 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011452 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023732 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014963 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013795 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011758 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013941 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022015 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019563 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024650 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021715 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014540 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014301 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034186 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033391 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026213 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012642 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017424 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.015820 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021745 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035572 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.035486 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038825 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038850 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021480 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011451 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023729 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016039 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016727 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013291 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014300 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.010503 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011538 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034192 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033392 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026215 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012643 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012859 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020289 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017297 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022494 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019182 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012890 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012614 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013513 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015965 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012251 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014961 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013793 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011757 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024218 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039945 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039999 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044160 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043821 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024926 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013696 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027043 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012857 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020288 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017297 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022492 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019179 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012889 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017426 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015822 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016039 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016729 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013292 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.010506 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011539 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016849 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015207 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013408 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012613 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013938 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022013 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.019562 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024648 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021713 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.010484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3135 %
Double Excitation Contribution : 6.6865 %
||T1||/||T2|| : 3.7357
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 | | 0.578632 |
| 2 3 | 2 1 | 97 | | -0.323243 |
| 3 2 | 1 1 | 65 | | -0.578590 |
| 3 2 | 2 1 | 66 | | 0.323217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013590 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016057 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012320 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021518 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.038750 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039762 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044047 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044002 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.025000 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.013779 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027178 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016936 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015287 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013480 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021518 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035417 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035541 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038976 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039161 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021712 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011557 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023950 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.015117 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013946 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011855 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.019276 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018489 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023744 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.021339 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014286 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014115 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034417 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033598 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026371 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012722 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017524 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.015910 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021520 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035418 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.035543 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038979 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039165 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021714 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011558 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023951 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015879 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016562 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013158 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014116 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.010578 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.011619 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.034415 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.033594 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026370 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012722 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012193 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019276 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016942 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021900 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019139 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012927 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012602 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013591 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016058 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012321 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.015118 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013947 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011855 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021521 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.038752 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039764 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044050 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044007 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.025002 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013780 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027179 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012196 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019277 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016942 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021900 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019141 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012928 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.017523 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.015909 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015879 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016560 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013156 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.010581 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011620 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016937 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015287 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013481 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012604 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.019277 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018489 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023745 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021342 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.010343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6199 %
Double Excitation Contribution : 7.3801 %
||T1||/||T2|| : 3.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.948115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.064048 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.066533 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065788 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.067291 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.057468 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.058089 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065788 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.067291 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.057468 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.058089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054333
*******************************************************************************
--------------------------
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. 65
Start vector guessed from diagonal
... selected element no. 96
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 0.3556583540 9.6779561175
2 0.3585924016 9.7577956150
3 0.4181224301 11.3776900920
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.861778054536785
@@ 4 2 -106.858844006901549
@@ 4 3 -106.799313978422276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6142 %
Double Excitation Contribution (+/-): 0.7216 % / 1.6642 %
||T1||/||T2|| : 6.3964
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 | | 0.577134 |
| 2 3 | 2 1 | 97 | | -0.343970 |
| 3 2 | 1 1 | 65 | | 0.577147 |
| 3 2 | 2 1 | 66 | | -0.343972 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006756 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006906 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007985 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010485 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019018 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019623 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021826 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021887 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012487 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006857 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013554 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008457 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007640 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006720 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009250 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011128 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016835 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.014800 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017368 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016774 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019161 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018117 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019402 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009985 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010763 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011242 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011894 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007171 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007511 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.006721 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006931 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009740 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009683 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012314 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011382 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007621 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007537 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015690 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.017064 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.015571 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016683 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012251 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013100 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006313 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008283 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008716 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.007501 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007910 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009250 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016834 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017366 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019161 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019402 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010763 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011893 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007719 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008407 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008156 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008767 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006517 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006970 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007538 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015691 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017065 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015571 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016682 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012251 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013101 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006313 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008824 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008488 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008298 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011175 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009526 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010045 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006287 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006755 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006522 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006647 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006756 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006905 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007985 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007510 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006930 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010486 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019017 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019622 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021826 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021888 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012487 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006857 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013553 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011126 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008824 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008488 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011175 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010046 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006756 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008283 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008716 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007501 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.007910 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007719 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008407 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008156 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008766 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006516 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006969 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008457 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007640 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006720 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006647 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009739 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009683 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012314 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011383 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007622 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014799 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016774 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008298 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018117 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009527 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009985 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006287 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.006721 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.007171 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011241 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.006178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4934 %
Double Excitation Contribution (+/-): 0.7536 % / 1.7529 %
||T1||/||T2|| : 6.2366
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 | | -0.590397 |
| 2 3 | 2 1 | 97 | | 0.331465 |
| 3 2 | 1 1 | 65 | | 0.590438 |
| 3 2 | 2 1 | 66 | | -0.331486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006933 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.007082 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008191 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012244 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020311 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.020445 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022621 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022527 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012845 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007047 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013919 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008681 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007840 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006895 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009706 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011823 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017518 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015554 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017962 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017551 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019728 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018876 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019893 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010336 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010985 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011611 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012163 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007404 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007671 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.006930 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007072 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006791 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010752 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009836 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012315 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011098 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007462 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007317 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016137 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017551 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015992 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017135 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012578 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013450 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006488 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008494 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008938 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.007695 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.008115 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009705 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017517 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017960 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019727 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019893 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010985 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012162 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007467 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008141 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007892 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008489 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006744 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007317 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016139 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017552 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015993 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017136 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012579 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013452 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006489 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009006 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008327 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008472 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011079 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009539 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009654 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006338 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006486 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006460 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006380 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006932 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.007081 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008190 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007670 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007072 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012243 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020309 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020443 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022619 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022526 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012844 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007046 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013917 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011822 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009007 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008328 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011078 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009653 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006486 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008495 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008940 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007696 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.008116 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007467 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008141 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007893 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008490 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006745 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008680 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007839 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006894 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006379 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006791 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010753 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.009836 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012314 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011097 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007461 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015553 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017550 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008472 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018876 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009537 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010335 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006337 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.006929 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.007403 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011610 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.006333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9908 %
Double Excitation Contribution (+/-): 1.0893 % / 1.9198 %
||T1||/||T2|| : 5.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.966849 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 1 1 4 | 181 94 | (+) 18409 | -0.014399 |
| 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | 0.025730 |
| 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | 0.026421 |
| 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | 0.030454 |
| 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | -0.031180 |
| 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | -0.017790 |
| 1 2 3 1 | 41 9 1 4 | 181 102 | (+) 19977 | 0.008117 |
| 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | 0.019808 |
| 1 2 3 1 | 41 13 1 4 | 181 106 | (+) 20761 | -0.012794 |
| 1 2 3 1 | 41 15 1 4 | 181 108 | (+) 21153 | 0.011997 |
| 1 2 3 1 | 41 17 1 4 | 181 110 | (+) 21545 | 0.009348 |
| 1 2 3 1 | 41 18 1 4 | 181 111 | (+) 21741 | 0.008417 |
| 3 1 1 2 | 1 1 4 1 | 94 125 | (+) 24398 | -0.014399 |
| 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | 0.025730 |
| 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | 0.026421 |
| 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | 0.030454 |
| 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | -0.031180 |
| 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | -0.017790 |
| 3 1 1 2 | 9 1 4 1 | 102 125 | (+) 24406 | 0.008117 |
| 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | 0.019808 |
| 3 1 1 2 | 13 1 4 1 | 106 125 | (+) 24410 | -0.012794 |
| 3 1 1 2 | 15 1 4 1 | 108 125 | (+) 24412 | 0.011997 |
| 3 1 1 2 | 17 1 4 1 | 110 125 | (+) 24414 | 0.009348 |
| 3 1 1 2 | 18 1 4 1 | 111 125 | (+) 24415 | 0.008417 |
| 4 1 1 1 | 8 19 2 2 | 24 75 | (-) 47764 | -0.007130 |
| 4 1 1 1 | 4 55 1 2 | 4 111 | (+) 52280 | -0.008462 |
| 4 1 1 1 | 4 55 1 2 | 4 111 | (-) 52280 | 0.012624 |
| 4 1 1 1 | 5 55 1 2 | 5 111 | (+) 52281 | -0.008401 |
| 4 1 1 1 | 5 55 1 2 | 5 111 | (-) 52281 | 0.007691 |
| 4 1 1 1 | 8 55 1 2 | 8 111 | (+) 52284 | -0.008217 |
| 4 1 1 1 | 11 55 1 2 | 11 111 | (-) 52287 | -0.008875 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | -0.009610 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.010900 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.008489 |
| 4 1 1 1 | 10 55 3 2 | 42 111 | (-) 52318 | -0.010061 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.032584 |
| 4 1 1 1 | 13 55 3 2 | 45 111 | (-) 52321 | -0.009531 |
| 4 1 1 1 | 14 55 3 2 | 46 111 | (-) 52322 | -0.008960 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.033834 |
| 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | -0.025642 |
| 4 1 1 1 | 6 55 4 2 | 54 111 | (-) 52330 | 0.010881 |
| 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | -0.018736 |
| 4 1 1 1 | 11 55 4 2 | 59 111 | (-) 52335 | -0.007698 |
| 4 1 1 1 | 12 55 4 2 | 60 111 | (-) 52336 | 0.009570 |
| 4 1 1 1 | 13 55 4 2 | 61 111 | (-) 52337 | -0.008894 |
| 4 1 1 1 | 14 55 4 2 | 62 111 | (-) 52338 | -0.007679 |
| 4 1 1 1 | 16 55 4 2 | 64 111 | (-) 52340 | -0.007196 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | 0.033550 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | -0.034315 |
| 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | -0.019367 |
| 4 1 1 1 | 6 56 1 2 | 6 112 | (-) 52408 | 0.007818 |
| 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | 0.021246 |
| 4 1 1 1 | 10 56 1 2 | 10 112 | (-) 52412 | -0.013855 |
| 4 1 1 1 | 12 56 1 2 | 12 112 | (-) 52414 | 0.013662 |
| 4 1 1 1 | 14 56 1 2 | 14 112 | (-) 52416 | 0.009116 |
| 4 1 1 1 | 15 56 1 2 | 15 112 | (-) 52417 | 0.009546 |
| 3 1 2 1 | 2 55 1 2 | 66 111 | (-) 52342 | -0.015032 |
| 3 1 2 1 | 29 55 1 2 | 93 111 | (-) 52369 | -0.016656 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | 0.029313 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | 0.029618 |
| 2 1 3 1 | 15 54 1 2 | 110 110 | (-) 52260 | -0.007601 |
| 2 1 3 1 | 18 54 1 2 | 113 110 | (-) 52263 | -0.008099 |
| 2 1 3 1 | 19 54 1 2 | 114 110 | (+) 52264 | 0.009421 |
| 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | -0.012415 |
| 2 1 3 1 | 24 54 1 2 | 119 110 | (-) 52269 | -0.007481 |
| 2 1 3 1 | 25 54 1 2 | 120 110 | (+) 52270 | -0.011682 |
| 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | 0.014669 |
| 2 1 3 1 | 26 54 1 2 | 121 110 | (+) 52271 | 0.007163 |
| 2 1 3 1 | 26 54 1 2 | 121 110 | (-) 52271 | -0.007784 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | 0.033550 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | -0.034315 |
| 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | -0.019367 |
| 2 1 3 1 | 6 55 1 2 | 101 111 | (-) 52377 | 0.007818 |
| 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | 0.021246 |
| 2 1 3 1 | 10 55 1 2 | 105 111 | (-) 52381 | -0.013855 |
| 2 1 3 1 | 12 55 1 2 | 107 111 | (-) 52383 | 0.013662 |
| 2 1 3 1 | 14 55 1 2 | 109 111 | (-) 52385 | 0.009116 |
| 2 1 3 1 | 15 55 1 2 | 110 111 | (-) 52386 | 0.009546 |
| 2 1 3 1 | 29 55 1 2 | 124 111 | (-) 52400 | -0.016656 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | 0.029313 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | 0.029618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.006939
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 : -107.2174364085129668
Iter. 1: Coupled cluster CCSD energy : -107.2113296167370038
Iter. 2: Coupled cluster CCSD energy : -107.2147580894761489
Iter. 3: Coupled cluster CCSD energy : -107.2162777513964329
Iter. 4: Coupled cluster CCSD energy : -107.2161753603539438
Iter. 5: Coupled cluster CCSD energy : -107.2161392419630914
Iter. 6: Coupled cluster CCSD energy : -107.2161318468982358
Iter. 7: Coupled cluster CCSD energy : -107.2161261552497677
Iter. 8: Coupled cluster CCSD energy : -107.2161244593808220
Iter. 9: Coupled cluster CCSD energy : -107.2161255106108086
Iter. 10: Coupled cluster CCSD energy : -107.2161254850152119
Iter. 11: Coupled cluster CCSD energy : -107.2161255941738602
Iter. 12: Coupled cluster CCSD energy : -107.2161256705115591
Iter. 13: Coupled cluster CCSD energy : -107.2161256534922984
Iter. 14: Coupled cluster CCSD energy : -107.2161256226315942
Iter. 15: Coupled cluster CCSD energy : -107.2161256167917713
CCSD energy converged to within 0.10D-07 is -107.216125616792
Final 2-norm of the CC vector function: 1.19102356D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.2174364085
Total CCSD energy: -107.2161256168
+--------------------------------------------+
! 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 0.2791356917 7.5956685543
2 0.3619880851 9.8501968628
3 0.3975056789 10.8166797550
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.936989925063997
@@ 1 2 -106.854137531703913
@@ 1 3 -106.818619937862366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5459 %
Double Excitation Contribution : 4.4541 %
||T1||/||T2|| : 4.6316
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 | | 0.745451 |
| 1 1 | 3 4 | 171 | | -0.517927 |
| 1 1 | 6 4 | 174 | | -0.218441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 4 3 | 186 113 | 17318 | -0.008858 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | -0.010567 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | 0.009950 |
| 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.009575 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.009928 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015745 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.011027 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | 14321 | -0.009072 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019173 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.013434 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.010304 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.016658 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.011394 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.010434 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | -0.012007 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.010334 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.012158 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.032305 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.009345 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.009151 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.038922 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.032427 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.013320 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024997 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | 18314 | -0.010342 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.013333 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.012595 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.011254 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | -0.011116 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.021003 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.008641 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.008887 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.022038 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.026589 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.022229 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.017885 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.008768 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | 0.009630 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | 0.008623 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.014259 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.010241 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.008996 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.010234 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | -0.009506 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.014016 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.026961 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.027683 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.035883 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.037670 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.024999 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.027088 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018104 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.018440 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | 0.011234 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.013516 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.008746 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.009562 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.018828 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.018509 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.025741 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.025278 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.018708 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.018865 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.012617 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.012959 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.009511 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.012093 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.009772 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.009694 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.010234 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | -0.009506 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.014016 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.026961 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.027683 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.035883 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.037670 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.024999 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.027088 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018104 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.018440 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | 0.011234 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.013516 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.008746 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.009562 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.018828 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.018509 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.025741 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.025278 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.018708 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.018865 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.012617 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.012959 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.009511 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.012093 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.009772 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.009694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.008442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6164 %
Double Excitation Contribution : 4.3836 %
||T1||/||T2|| : 4.6704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.809508 |
| 1 1 | 4 4 | 172 | | -0.389317 |
| 1 1 | 7 4 | 175 | | -0.224480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.044537 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.042980 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.042980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.195567
Printed all double excitations greater than 0.041874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
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 | | 0.594155 |
| 1 1 | 3 4 | 171 | | 0.654723 |
| 1 1 | 6 4 | 174 | | 0.264874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | -0.008677 |
| 1 1 1 1 | 28 3 4 3 | 196 115 | 19225 | -0.009340 |
| 1 1 1 1 | 30 3 4 3 | 198 115 | 19618 | 0.008616 |
| 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.009023 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.012291 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.013756 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.015000 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.016752 |
| 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | -0.009062 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.013611 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.014780 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | 0.008970 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | -0.009897 |
| 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.010675 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.011456 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.024971 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.008968 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.009268 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.031807 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.026541 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.013101 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.018907 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.011684 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.017336 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.029110 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.008751 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.034689 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.028856 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.012693 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.021670 |
| 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.008875 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.012105 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.010489 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.009558 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | -0.009137 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.018762 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.008764 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.013213 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.011349 |
| 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.009163 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.008444 |
| 2 1 2 1 | 16 3 1 3 | 240 115 | 28795 | 0.009030 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012847 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.022044 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.023702 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.027134 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.031729 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.017250 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | 27197 | 0.008547 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.021438 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.014314 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.014381 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | 0.009543 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.010567 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.011287 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.022825 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.024806 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.030525 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.033798 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.020933 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.023826 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.015885 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.016097 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.010156 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.011785 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.010414 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.009742 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.013271 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.012820 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.009641 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.009656 |
| 3 1 3 1 | 16 3 1 3 | 271 115 | 36700 | 0.009030 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012844 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.022042 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.023701 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.027133 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.031729 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.017250 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | 34885 | 0.008547 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.021438 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.014314 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.014381 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | 0.009543 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.010567 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.011291 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.022828 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.024807 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.030526 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.033798 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.020933 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.023826 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.015885 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.016097 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.010156 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.011785 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.010411 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.009740 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.013271 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.012820 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.009641 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.009656 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.008933 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.009587 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.009870 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.008906 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.009559 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.009841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.008354
--------------------------
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 0.2765414397 7.5250753648
2 0.3573236942 9.7232723305
3 0.3740787875 10.1792016107
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.939584177122015
@@ 1 2 -106.858801922580312
@@ 1 3 -106.842046829319429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4162 %
Double Excitation Contribution (+/-): 0.4712 % / 1.1126 %
||T1||/||T2|| : 7.8828
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 | | 0.747158 |
| 1 1 | 3 4 | 171 | | -0.526001 |
| 1 1 | 6 4 | 174 | | -0.219107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005117 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006526 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.005625 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | (-) 19223 | -0.005319 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007749 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.005425 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009538 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.006736 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005132 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008307 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.005740 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005224 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005996 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.005766 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014678 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.005360 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019121 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016122 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.006759 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012430 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.005155 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.006690 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006256 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.005627 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.005602 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010517 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.009741 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013079 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011102 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.008950 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007237 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.005220 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.005134 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005737 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007183 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011009 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013804 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.011602 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.013951 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014754 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.018247 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.015431 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.018937 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010344 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.012639 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011160 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013614 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007361 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009095 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007090 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.009258 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005128 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.005635 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005054 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.006784 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007397 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.009873 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007630 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.009486 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010404 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.013355 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010244 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012906 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.007832 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009610 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007802 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009619 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.005163 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.006431 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005050 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006598 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.006133 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.005134 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005737 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007183 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011009 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013804 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.011602 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.013951 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014754 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.018247 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.015431 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.018937 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010344 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.012639 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011160 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013614 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007361 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009095 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007090 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.009258 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005128 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.005635 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005054 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.006784 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007397 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.009873 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007630 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.009486 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010404 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.013355 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010244 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012906 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.007832 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009610 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007802 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009619 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.005163 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.006431 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005050 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006598 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.006133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.005034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4685 %
Double Excitation Contribution (+/-): 0.4740 % / 1.0575 %
||T1||/||T2|| : 8.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.788478 |
| 1 1 | 4 4 | 172 | | -0.397036 |
| 1 1 | 7 4 | 175 | | -0.269780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.005226 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.006769 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | -0.005598 |
| 1 1 1 1 | 28 2 4 3 | 196 114 | (-) 19224 | -0.005730 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | 0.005070 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.008002 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.005295 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.009879 |
| 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.005329 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009033 |
| 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.005038 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.006563 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.015575 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.005428 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.006041 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.020908 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.017694 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.008976 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.012450 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.004979 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007766 |
| 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.005388 |
| 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.005239 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011688 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.007408 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.010100 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.008563 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.006341 |
| 1 1 1 1 | 30 4 4 4 | 198 172 | (-) 19675 | 0.005686 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.006177 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.006035 |
| 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | 0.005518 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006479 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007132 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.011759 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.013334 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.013005 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.015336 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.014416 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.017079 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.017488 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.021002 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.008826 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.011005 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.005731 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.006013 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.011677 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.014162 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.007654 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.009424 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007160 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.009438 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.006069 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.006473 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | 0.005049 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | 0.006902 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.005852 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.006868 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005400 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007532 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.007504 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.008921 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.008027 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.010366 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.005915 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.005728 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007087 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.005836 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.007238 |
| 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | 0.005518 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006479 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007132 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.011759 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.013334 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.013005 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.015336 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.014416 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.017079 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.017488 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.021002 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.008826 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.011005 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.005731 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.006013 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.011677 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.014162 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.007654 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.009424 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007160 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.009438 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.006069 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.006473 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | 0.005049 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | 0.006902 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.005852 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.006868 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005400 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007532 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.007504 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.008921 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.008027 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.010366 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.005915 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.005728 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007087 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.005836 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.007238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.004950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7195 %
Double Excitation Contribution (+/-): 0.4484 % / 0.8321 %
||T1||/||T2|| : 8.7805
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 | | -0.500631 |
| 2 2 | 2 1 | 226 | | 0.396741 |
| 3 3 | 1 1 | 256 | | -0.500662 |
| 3 3 | 2 1 | 257 | | 0.396763 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | (-) 25320 | -0.004732 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005796 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007529 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.008843 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.005477 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006585 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.008770 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.009993 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006668 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007399 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007217 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008366 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005460 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006204 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.005065 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.005729 |
| 2 1 2 1 | 2 21 1 4 | 226 189 | (-) 25614 | 0.004639 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (+) 25398 | 0.004654 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.005501 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | (-) 32760 | -0.004733 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005797 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007530 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008844 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.005477 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006586 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008770 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009994 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006668 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007399 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007217 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.008367 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005460 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006204 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.005066 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.005729 |
| 3 1 3 1 | 2 21 1 4 | 257 189 | (-) 33085 | 0.004639 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (+) 32838 | 0.004655 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.005501 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006459 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.009796 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.012564 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.015259 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009398 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.004913 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011089 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007186 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.006638 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.005806 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.005307 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008009 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011013 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007426 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008555 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.005617 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005263 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.004543 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.008436 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.011085 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.005197 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.009671 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.007903 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011140 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.009897 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011011 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012008 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006499 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007135 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007188 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008464 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (+) 36003 | 0.004594 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.005488 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005144 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.011085 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.005198 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.012571 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008658 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010909 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.006325 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008560 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.008537 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006182 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.005726 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005709 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006487 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.009671 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.007904 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.008659 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.005870 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005298 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.004640 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011140 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.009898 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010909 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.006326 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005299 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.007636 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011012 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012009 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008560 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.008537 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.004640 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.006499 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007135 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006182 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.005727 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007188 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008464 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005710 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006487 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (+) 32877 | 0.004595 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.005488 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005145 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006460 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.009796 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.012564 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.015260 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009399 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.004914 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011090 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007187 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.006638 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.005806 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.005307 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008010 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011014 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007426 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008556 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.005617 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005263 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.004543 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.004640 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004640 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004641 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.004641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9079
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.004526
*******************************************************************************
--------------------------
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 0.3151711141 8.5762422778
2 0.3507637742 9.5447678269
3 0.3971223009 10.8062475068
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.900954502685536
@@ 2 2 -106.865361842582786
@@ 2 3 -106.819003315941458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4689 %
Double Excitation Contribution : 4.5311 %
||T1||/||T2|| : 4.5902
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 | | 0.751371 |
| 1 2 | 3 1 | 127 | | -0.512139 |
| 1 2 | 6 1 | 130 | | -0.209884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.046455 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.046997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6322 %
Double Excitation Contribution : 4.3678 %
||T1||/||T2|| : 4.6792
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 | | 0.764029 |
| 2 1 | 2 4 | 95 | | -0.525372 |
| 2 1 | 3 4 | 96 | | -0.212730 |
| 2 1 | 4 4 | 97 | | -0.204601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008849 |
| 2 1 1 1 | 30 36 3 2 | 92 92 | 17928 | -0.011079 |
| 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.009922 |
| 2 1 1 1 | 27 25 2 3 | 58 137 | 26714 | -0.009491 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.010196 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015830 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.009850 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.019263 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.010328 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | 26734 | 0.017186 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009959 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.012443 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009853 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.010775 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.032778 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.010504 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | 26776 | -0.010919 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.040291 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.014519 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.027156 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.029279 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.035006 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.039620 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.023221 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.009782 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.027324 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.018221 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.018404 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.011764 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013457 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.021160 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.026514 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021940 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.008995 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | 27073 | 0.017216 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | 27076 | -0.009087 |
| 2 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.008777 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | 27082 | 0.014036 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.013739 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.022116 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.020649 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.027090 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.026747 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.018358 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.019038 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.012636 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.012797 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009238 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.009830 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.018948 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.019058 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.025104 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.025733 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.017408 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.018419 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.012275 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.012509 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009108 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009331 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.011071 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.008763 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008935 |
| 2 1 1 1 | 14 30 2 3 | 45 142 | 27681 | 0.008927 |
| 2 1 1 1 | 15 30 2 3 | 46 142 | 27682 | -0.011183 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.012396 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.008966 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | 27688 | 0.009090 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.010073 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010644 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | -0.009521 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | 18003 | 0.010635 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | -0.009504 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.033405 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.015541 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | 26787 | -0.024603 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.010052 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | 26790 | 0.014391 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.011458 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | -0.010466 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.009969 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.021715 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.016545 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.028861 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.030261 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.036072 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.040347 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | 26830 | -0.023677 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.009740 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | 0.027689 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.018449 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | 0.010791 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | 27010 | -0.013124 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | 27020 | -0.011328 |
| 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | -0.009771 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.009688 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | 27398 | -0.009758 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.012080 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | 0.018610 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | 0.011823 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.013547 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.010877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.008360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6601 %
Double Excitation Contribution : 4.3399 %
||T1||/||T2|| : 4.6949
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 | | 0.810364 |
| 1 2 | 4 1 | 128 | | -0.393591 |
| 1 2 | 7 1 | 131 | | -0.222384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.044788 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.052592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041665
*******************************************************************************
--------------------------
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 0.3114034790 8.4737197104
2 0.3485402451 9.4842625232
3 0.3944434131 10.7333512624
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.904722137829424
@@ 2 2 -106.867585371649653
@@ 2 3 -106.821682203712143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.3620 % / 1.0922 %
||T1||/||T2|| : 8.2322
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 | | 0.746802 |
| 1 2 | 3 1 | 127 | | -0.519338 |
| 1 2 | 6 1 | 130 | | -0.215235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004986 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007351 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008944 |
| 2 1 1 1 | 22 14 4 4 | 115 182 | (-) 35591 | 0.005193 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006725 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008336 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.016038 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.016909 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.021716 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.022844 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.015539 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006694 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016812 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.010859 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010086 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008432 |
| 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.005577 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.005833 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.007242 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.011178 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.013856 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.011578 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.013895 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.014862 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.018199 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.015070 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.018244 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.010246 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.012466 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.004973 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.010686 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013098 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.006914 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008464 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.006632 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007973 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | 0.005137 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | -0.006387 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.004887 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.005824 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.005122 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006262 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.005551 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.010860 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.011292 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015128 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015327 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.011317 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011648 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007542 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007073 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.005624 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.004999 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.007426 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.009788 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.007494 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.009323 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010380 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013180 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.009847 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.012257 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.007713 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.009422 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007390 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009165 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.005931 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005638 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | 0.004983 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006295 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.005781 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.005353 |
| 2 1 1 1 | 22 22 3 4 | 84 190 | (-) 37128 | 0.004833 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006145 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.004911 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.010128 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.006421 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.012422 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.008265 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006527 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.005251 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006898 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.005959 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.012433 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.014677 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012440 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005357 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.009084 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.004876 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.008206 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.009895 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008443 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.006581 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.005417 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005431 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010405 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.006975 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008077 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.007943 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.005770 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006734 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.004824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4830 %
Double Excitation Contribution (+/-): 0.4377 % / 1.0792 %
||T1||/||T2|| : 8.0573
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 | | 0.759782 |
| 2 1 | 2 4 | 95 | | -0.542279 |
| 2 1 | 3 4 | 96 | | -0.225809 |
| 2 1 | 4 4 | 97 | | -0.222280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | 0.005451 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005070 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005311 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007876 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006597 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009578 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005137 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008540 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.004953 |
| 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005501 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006184 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005363 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016272 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005224 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.005432 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020041 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006280 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007244 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011656 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013546 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012552 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.014585 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014769 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017457 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016511 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019721 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009519 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011581 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011287 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013601 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007412 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009068 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007014 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009159 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005451 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005846 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.004950 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006694 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011005 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013733 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011404 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008874 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007329 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008975 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.005508 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.009543 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.008031 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013008 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010735 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013418 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.007134 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009151 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008060 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009644 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005393 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006412 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005176 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006498 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005120 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008368 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009861 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008342 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.009898 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011042 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013045 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010989 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013340 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.007601 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009038 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007909 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009545 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005208 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006357 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.004987 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006476 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.005864 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.004975 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005365 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005586 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005289 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005289 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016652 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.007732 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012247 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005010 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007181 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005722 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005231 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.004974 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010833 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006478 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007358 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013135 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.011016 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.014503 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013364 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017434 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.016418 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.019861 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009339 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011607 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.011384 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013668 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007517 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009115 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005575 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006774 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.005843 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.005994 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007126 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009197 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005505 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005842 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005047 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006704 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.005838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.004927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5538 %
Double Excitation Contribution (+/-): 0.3668 % / 1.0794 %
||T1||/||T2|| : 8.2552
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 | | 0.208723 |
| 1 2 | 2 1 | 126 | | 0.793805 |
| 1 2 | 4 1 | 128 | | -0.414275 |
| 1 2 | 7 1 | 131 | | -0.242463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.025194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024051
*******************************************************************************
--------------------------
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 0.3151711141 8.5762422778
2 0.3507637742 9.5447678269
3 0.3971223009 10.8062475068
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.900954502685551
@@ 3 2 -106.865361842582786
@@ 3 3 -106.819003315941472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4689 %
Double Excitation Contribution : 4.5311 %
||T1||/||T2|| : 4.5902
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 | | 0.751371 |
| 1 3 | 3 1 | 143 | | -0.512139 |
| 1 3 | 6 1 | 146 | | -0.209884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.046455 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.046997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6322 %
Double Excitation Contribution : 4.3678 %
||T1||/||T2|| : 4.6792
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 | | 0.764029 |
| 3 1 | 2 4 | 95 | | -0.525372 |
| 3 1 | 3 4 | 96 | | -0.212730 |
| 3 1 | 4 4 | 97 | | -0.204601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008849 |
| 3 1 1 1 | 30 36 3 2 | 92 92 | 17928 | -0.011079 |
| 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.009922 |
| 3 1 1 1 | 27 25 2 3 | 58 137 | 26714 | -0.009491 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.010196 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015830 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.009850 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.019263 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.010328 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | 26734 | 0.017186 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009959 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.012443 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009853 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.010775 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.032778 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.010504 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | 26776 | -0.010919 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.040291 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.016545 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.028861 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.030261 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.036072 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.040347 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.023677 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.009740 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.027689 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.018449 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.018610 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.011823 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013547 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.021160 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.026514 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021940 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.008995 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | 27073 | 0.017216 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | 27076 | -0.009087 |
| 3 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.008777 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | 27082 | 0.014036 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.009830 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.018948 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.019058 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.025104 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.025733 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.017408 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.018419 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.012275 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.012509 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009108 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.013739 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.022116 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.020649 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.027090 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.026747 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.018358 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.019038 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.012636 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.012797 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009238 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009331 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.011071 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.008763 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008935 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.010073 |
| 3 1 1 1 | 14 30 3 3 | 76 142 | 27712 | 0.008927 |
| 3 1 1 1 | 15 30 3 3 | 77 142 | 27713 | -0.011183 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.012396 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.008966 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | 27719 | 0.009090 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010635 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | -0.009504 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.033405 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.015541 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | 26787 | -0.024603 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.010052 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | 26790 | 0.014391 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.011458 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | -0.010466 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.009969 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.021715 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | 18003 | 0.010644 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | -0.009521 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.014519 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.027156 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.029279 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.035006 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.039620 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | 26830 | -0.023221 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.009782 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | 0.027324 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.018221 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | 0.018404 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | 0.011764 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.013457 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | 0.010791 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | 27010 | -0.013124 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | 27020 | -0.011328 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.010877 |
| 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | -0.009771 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.009688 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | 27429 | -0.009758 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.012080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.008360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6601 %
Double Excitation Contribution : 4.3399 %
||T1||/||T2|| : 4.6949
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 | | 0.810364 |
| 1 3 | 4 1 | 144 | | -0.393591 |
| 1 3 | 7 1 | 147 | | -0.222384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.044788 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.052592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041665
*******************************************************************************
--------------------------
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 0.3114034790 8.4737197104
2 0.3485402451 9.4842625232
3 0.3944434131 10.7333512624
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.904722137829452
@@ 3 2 -106.867585371649639
@@ 3 3 -106.821682203712172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.3620 % / 1.0922 %
||T1||/||T2|| : 8.2322
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 | | 0.746802 |
| 1 3 | 3 1 | 143 | | -0.519338 |
| 1 3 | 6 1 | 146 | | -0.215235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004986 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006898 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.012433 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.014677 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012440 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005357 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.009084 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008077 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.007242 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.013856 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.013895 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.018199 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.018244 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.012466 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.004973 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013098 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008464 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007973 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | -0.006387 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008336 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.016038 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.016909 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.021716 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.022844 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.015539 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006694 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.004887 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.005824 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.008206 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.009895 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008443 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.006581 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.005417 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.004999 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.009788 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.009323 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013180 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.012257 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.009422 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009165 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.005931 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005638 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.005551 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.010860 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.011292 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015128 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015327 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.011317 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011648 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007542 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007073 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.005624 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005431 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016812 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.010859 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010086 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008432 |
| 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.005577 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.012422 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.008265 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007351 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008944 |
| 1 1 3 1 | 43 37 1 4 | 183 205 | (-) 40167 | 0.005193 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006725 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.005959 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.004876 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.005122 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006262 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | 0.004983 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006145 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.004911 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006295 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.005781 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.005353 |
| 1 1 3 1 | 43 45 1 4 | 183 213 | (-) 41735 | 0.004833 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.010128 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.006421 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006527 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010405 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.006975 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.007943 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.005770 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | -0.005251 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006734 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006898 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.011178 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.007426 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.014862 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010380 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.015070 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.009847 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.006914 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.010246 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.007713 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.006632 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | -0.005137 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.005833 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.011578 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.007494 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.010686 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.004824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4830 %
Double Excitation Contribution (+/-): 0.4377 % / 1.0792 %
||T1||/||T2|| : 8.0573
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 | | 0.759782 |
| 3 1 | 2 4 | 95 | | -0.542279 |
| 3 1 | 3 4 | 96 | | -0.225809 |
| 3 1 | 4 4 | 97 | | -0.222280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | 0.005451 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005070 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005311 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007876 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006597 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009578 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005137 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008540 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.004953 |
| 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005501 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006184 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005363 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016272 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005224 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.005432 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020041 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006478 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007358 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013135 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.011016 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.014503 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013364 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017434 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016418 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019861 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009339 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011607 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011384 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013668 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007517 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009115 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007126 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009197 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005505 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005842 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005047 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006704 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011005 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013733 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011404 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008874 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007329 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005120 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009861 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.009898 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013045 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013340 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009038 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009545 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006357 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006476 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008975 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.005508 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.009543 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008031 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013008 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010735 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013418 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.007134 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009151 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008060 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009644 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005393 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006412 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005176 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006498 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.005864 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.004975 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005586 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005365 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005289 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016652 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.007732 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012247 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005010 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007181 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005722 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005231 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.004974 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010833 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005289 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007244 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013546 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.014585 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017457 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.019721 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011581 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013601 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009068 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009159 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005846 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006694 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005575 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006774 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.005843 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.005838 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.005994 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006280 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011656 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.012552 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014769 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016511 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009519 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.011287 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007412 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007014 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005451 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.004950 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008368 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.008342 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.011042 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.010989 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.007601 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007909 |
| 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.005208 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.004987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.004927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5538 %
Double Excitation Contribution (+/-): 0.3668 % / 1.0794 %
||T1||/||T2|| : 8.2552
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 | | 0.208723 |
| 1 3 | 2 1 | 142 | | 0.793805 |
| 1 3 | 4 1 | 144 | | -0.414275 |
| 1 3 | 7 1 | 147 | | -0.242463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.025194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024051
*******************************************************************************
--------------------------
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 0.3846775972 10.4676098951
2 0.3860644072 10.5053469135
3 0.4571121560 12.4386545030
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.831448019566267
@@ 4 2 -106.830061209614144
@@ 4 3 -106.759013460828456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5314 %
Double Excitation Contribution : 4.4686 %
||T1||/||T2|| : 4.6237
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 | | 0.542207 |
| 2 3 | 2 1 | 97 | | -0.370827 |
| 3 2 | 1 1 | 65 | | 0.542220 |
| 3 2 | 2 1 | 66 | | -0.370831 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010056 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009981 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009980 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010056 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010577 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012757 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.009804 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013783 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024685 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.025903 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031575 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034302 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.021284 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010758 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024269 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015598 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014303 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012574 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011916 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020692 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.021436 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025573 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027618 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.016463 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018828 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012116 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011271 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009562 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.008738 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.010762 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018169 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.017545 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022810 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022633 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015715 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016439 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010534 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009677 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008763 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018911 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.021783 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018250 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.009220 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.012433 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011966 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011916 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020692 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021435 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025572 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027617 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.016462 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018827 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011879 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014000 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011734 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.008738 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016438 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010534 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.009677 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.009632 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018911 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.021783 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018250 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.009220 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008639 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009883 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015924 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.014590 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019272 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018172 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012814 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012902 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009633 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010577 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012757 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009804 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012116 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011270 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009562 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013782 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024685 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.025903 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031574 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034301 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.021284 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010758 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024268 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009883 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015924 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.014590 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019272 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018172 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012814 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.012433 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011966 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011879 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014000 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011734 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009587 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.015597 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014303 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012574 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008639 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012902 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.010762 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018169 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.017545 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022810 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022633 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015715 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008763 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.195480
Printed all double excitations greater than 0.008456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7385 %
Double Excitation Contribution : 4.2615 %
||T1||/||T2|| : 4.7398
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 | | 0.544888 |
| 2 3 | 2 1 | 97 | | -0.369014 |
| 3 2 | 1 1 | 65 | | -0.544801 |
| 3 2 | 2 1 | 66 | | 0.368956 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010121 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010121 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010123 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010123 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.010595 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012801 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009845 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.011804 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.023387 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.025404 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031130 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.034227 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.021183 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.010801 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024261 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015597 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014304 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012595 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.011804 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020560 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.021383 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025547 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.027702 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.016525 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.008295 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018925 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012191 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011358 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009628 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.008705 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015361 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.016227 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021618 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022058 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015296 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016135 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010345 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.009508 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019021 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.021897 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018341 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.009266 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.012494 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.012023 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011806 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020564 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021387 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025552 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027706 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.016528 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.008296 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018928 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011852 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.013948 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011683 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.008706 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016138 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010347 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.009509 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.009068 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.019018 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.021893 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018338 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.009265 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008568 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009540 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015361 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.014268 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018824 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018015 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012704 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012847 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.008265 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.009067 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010597 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012803 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009847 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012193 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011360 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009629 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011806 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023391 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.025408 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031135 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034233 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.021186 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010803 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024265 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009541 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015364 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.014270 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018827 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018018 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012706 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.012492 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.012021 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.011850 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.013946 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011681 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.015599 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014306 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012597 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008569 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012849 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.008266 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015364 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016231 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021622 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022062 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.008257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6125 %
Double Excitation Contribution : 4.3875 %
||T1||/||T2|| : 4.6682
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 | | 0.377264 |
| 2 3 | 2 1 | 97 | | 0.481601 |
| 3 2 | 1 1 | 65 | | 0.377312 |
| 3 2 | 2 1 | 66 | | 0.481669 |
| 4 1 | 1 4 | 49 | | 0.345724 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.008976 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.008868 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.008867 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.008975 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.014681 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.018152 |
| 4 1 1 1 | 4 55 4 2 | 52 111 | 52328 | -0.015086 |
| 4 1 1 1 | 9 55 4 2 | 57 111 | 52333 | -0.011172 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.016053 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.018229 |
| 4 1 1 1 | 5 56 1 2 | 5 112 | 52407 | -0.010689 |
| 4 1 1 1 | 7 56 1 2 | 7 112 | 52409 | 0.012616 |
| 4 1 1 1 | 10 56 1 2 | 10 112 | 52412 | -0.008441 |
| 4 1 1 1 | 12 56 1 2 | 12 112 | 52414 | 0.008519 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.008960 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.009561 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.015427 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.018307 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020690 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.024500 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.013882 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.008387 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017042 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.010982 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.010069 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.009254 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012065 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.015131 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.015948 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.019703 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.010187 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.013090 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.008462 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009355 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011280 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | -0.010419 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.009858 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023274 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022205 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029112 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029880 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019767 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.008965 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.021572 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.013828 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.012680 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.010930 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010740 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.011827 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.008433 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014044 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.015899 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.013343 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.008527 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.008850 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012064 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.015129 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.015946 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.019700 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.010186 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.013088 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016265 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018940 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015936 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011278 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | -0.010418 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.021569 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.013827 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.012678 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.010929 |
| 3 1 2 1 | 2 55 1 2 | 66 111 | 52342 | -0.009945 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.012371 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | 0.013358 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014046 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015901 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.013345 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011317 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.008555 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020090 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018008 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024144 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023806 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015791 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.016821 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.010762 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.009993 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.008959 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008461 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.009560 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.015425 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.018305 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020687 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.024497 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.013881 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.008385 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017040 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020087 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018005 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024140 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023803 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.015789 |
| 2 1 3 1 | 25 54 1 2 | 120 110 | 52270 | 0.008779 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.016053 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.018229 |
| 2 1 3 1 | 5 55 1 2 | 100 111 | 52376 | -0.010689 |
| 2 1 3 1 | 7 55 1 2 | 102 111 | 52378 | 0.012616 |
| 2 1 3 1 | 10 55 1 2 | 105 111 | 52381 | -0.008441 |
| 2 1 3 1 | 12 55 1 2 | 107 111 | 52383 | 0.008519 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.012371 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | 0.013358 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.008529 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.008852 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016267 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018943 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015938 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011306 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013131 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.010811 |
| 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.009277 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.008444 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.010981 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.010068 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.009252 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009354 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011316 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.008554 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.016819 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.010761 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.009992 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009856 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023271 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022202 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029108 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.029876 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019764 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.008964 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010738 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.011826 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.008432 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011305 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013130 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.010809 |
| 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.009275 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.008442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.008379
*******************************************************************************
--------------------------
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 0.3808005608 10.3621103674
2 0.3855558350 10.4915079605
3 0.4553657119 12.3911313433
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.835325055989017
@@ 4 2 -106.830569781795944
@@ 4 3 -106.760759904863647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6346 %
Double Excitation Contribution (+/-): 0.3200 % / 1.0454 %
||T1||/||T2|| : 8.4994
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 | | 0.531950 |
| 2 3 | 2 1 | 97 | | -0.387380 |
| 3 2 | 1 1 | 65 | | 0.531955 |
| 3 2 | 2 1 | 66 | | -0.387377 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004867 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004934 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004934 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004867 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005178 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006254 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.004809 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005700 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011318 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012337 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015158 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016710 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.010373 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005280 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011879 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007647 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007025 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006169 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005106 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009203 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007590 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010072 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009285 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012148 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011121 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013399 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006387 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007984 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007555 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009190 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.004893 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005926 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005523 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004681 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007869 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008448 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011195 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011617 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008032 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008532 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005502 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005087 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008021 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009300 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009181 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010705 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007592 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008961 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.005317 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.006114 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.004932 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005869 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009203 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010072 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012148 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013399 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007984 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009190 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005356 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006269 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006264 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007370 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005169 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006167 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008532 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005502 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005087 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005075 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008021 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009300 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009181 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010705 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007592 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008961 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006371 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006737 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005663 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009221 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007329 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009214 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.004969 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006472 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005418 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006645 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.005075 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005178 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006254 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.004809 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005926 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005523 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004681 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005700 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011318 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012337 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015158 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016709 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.010373 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.005280 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011879 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005106 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006371 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006737 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009221 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009214 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006473 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005317 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006114 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.004932 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.005869 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005356 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006269 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006264 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007370 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005169 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006167 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007647 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007025 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006169 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006645 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007869 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008448 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011195 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011618 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008032 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.007590 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009285 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005663 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011121 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007329 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006387 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.004969 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.004893 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007555 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.004674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5605 %
Double Excitation Contribution (+/-): 0.3342 % / 1.1053 %
||T1||/||T2|| : 8.2747
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 | | -0.550817 |
| 2 3 | 2 1 | 97 | | 0.375681 |
| 3 2 | 1 1 | 65 | | 0.550821 |
| 3 2 | 2 1 | 66 | | -0.375698 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005064 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005064 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005065 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005065 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005373 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006477 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.004975 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006932 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012450 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013102 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015989 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017418 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.010817 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005481 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012346 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007942 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007292 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006405 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004801 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005550 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009647 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008115 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010511 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009897 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012629 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011790 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013881 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006746 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.008234 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007959 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009483 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005158 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006106 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.004875 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005680 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004830 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005323 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009000 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008799 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011408 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011463 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007951 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008354 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005377 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.004965 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008289 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009616 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.009487 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011069 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007852 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009270 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005489 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006316 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.005106 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.006076 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.004801 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009647 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.010511 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012628 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013881 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008234 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009483 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005133 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006032 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006019 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007106 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004982 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005950 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008354 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005376 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.004964 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.004846 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008289 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009616 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009486 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011069 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007852 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009270 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006408 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006629 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005837 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009125 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007431 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008924 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005092 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006285 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005468 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006403 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.004846 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005373 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006477 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.004975 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006105 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005679 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004830 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.006932 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012449 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013103 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015989 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017417 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010816 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.005481 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012346 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005550 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006408 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.006628 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009124 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008924 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006285 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005489 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006316 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.005106 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.006076 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005133 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006032 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006020 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007107 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.004982 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005951 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007942 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007292 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006405 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006402 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005323 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008999 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008798 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011407 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011462 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007950 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008115 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009897 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005836 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011790 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007430 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006746 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005092 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.004875 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.005158 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007959 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.004799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5415 %
Double Excitation Contribution (+/-): 0.3700 % / 1.0885 %
||T1||/||T2|| : 8.2196
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 | | 0.424542 |
| 2 3 | 2 1 | 97 | | 0.488576 |
| 2 3 | 4 1 | 99 | | 0.210592 |
| 3 2 | 1 1 | 65 | | 0.424736 |
| 3 2 | 2 1 | 66 | | 0.488846 |
| 3 2 | 4 1 | 68 | | 0.210689 |
| 4 1 | 1 4 | 49 | | 0.213411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.005598 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.004952 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | 0.005642 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005046 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009731 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.010243 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012162 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.013812 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007967 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009620 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006185 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005659 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005194 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010657 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008069 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007331 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.008442 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009593 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009608 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009669 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011128 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.005013 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005932 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006155 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007416 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (+) 57195 | -0.004970 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005723 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | (-) 57204 | 0.005290 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006478 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009860 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011343 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013830 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015071 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009779 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010870 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007004 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.006451 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005538 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006765 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007845 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007641 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008914 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006415 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007478 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.004962 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008066 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.008438 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009604 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011123 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.005929 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007412 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007253 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008300 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008265 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009608 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006756 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008097 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (+) 66061 | -0.004967 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005720 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | (-) 66070 | 0.005287 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010864 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007000 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.006447 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005535 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006768 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007849 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007645 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008918 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006418 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007481 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005734 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.005723 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007821 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008032 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009235 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.006556 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011140 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.009906 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011959 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005832 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007715 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006863 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008436 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | 0.005432 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005070 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005044 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009726 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.010239 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012157 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013806 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007963 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009615 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010652 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.005720 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007817 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009230 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011134 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011952 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007711 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.004952 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | 0.005642 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.004965 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007257 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008305 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008270 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009613 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006760 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008102 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005753 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.005785 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006182 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005657 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005192 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005731 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008431 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | 0.005428 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005067 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006475 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009853 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011337 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013822 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015062 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009773 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.007329 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008027 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009588 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006552 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005750 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009664 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009900 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.005011 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005829 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.005782 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006153 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.004831
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 : -107.2161256167917713
Iter. 1: Coupled cluster CC3 energy : -107.2263072988763781
Iter. 2: Coupled cluster CC3 energy : -107.2258318962195460
Iter. 3: Coupled cluster CC3 energy : -107.2259289277586021
Iter. 4: Coupled cluster CC3 energy : -107.2259847475384902
Iter. 5: Coupled cluster CC3 energy : -107.2259876995964447
Iter. 6: Coupled cluster CC3 energy : -107.2259830384964232
Iter. 7: Coupled cluster CC3 energy : -107.2259836272273787
Iter. 8: Coupled cluster CC3 energy : -107.2259840902623580
Iter. 9: Coupled cluster CC3 energy : -107.2259838883390444
Iter. 10: Coupled cluster CC3 energy : -107.2259839513140918
Iter. 11: Coupled cluster CC3 energy : -107.2259839545307472
CC3 energy converged to within 0.10D-07 is -107.225983954531
Final 2-norm of the CC vector function: 9.99835109D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.2161256168
Total CC3 energy: -107.2259839545
+--------------------------------------------+
! 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= 0.397506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2755495707 7.4980852378
2 0.3592123758 9.7746659705
3 0.3944240604 10.7328246481
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.950434383810048
@@ 1 2 -106.866771578742757
@@ 1 3 -106.831559894171775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7581 %
Double Excitation Contribution : 8.2419 %
||T1||/||T2|| : 3.3366
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 | | 0.730786 |
| 1 1 | 3 4 | 171 | | -0.510067 |
| 1 1 | 6 4 | 174 | | -0.216904 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058563 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.191581
Printed all double excitations greater than 0.057417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0623 %
Double Excitation Contribution : 7.9377 %
||T1||/||T2|| : 3.4056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.795616 |
| 1 1 | 4 4 | 172 | | -0.386602 |
| 1 1 | 7 4 | 175 | | -0.218656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.064024 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.061142 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056935 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059928 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056935 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.191898
Printed all double excitations greater than 0.056348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9055 %
Double Excitation Contribution : 8.0945 %
||T1||/||T2|| : 3.3696
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 | | 0.590426 |
| 1 1 | 3 4 | 171 | | 0.650992 |
| 1 1 | 6 4 | 174 | | 0.268505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.011488 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015579 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.017232 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.017526 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019471 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.014238 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.015494 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.011922 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.015654 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.019812 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.042406 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.013729 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.013588 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045360 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.033427 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.015799 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.022300 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.013059 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.017171 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.015089 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.011403 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.048403 |
| 1 1 1 1 | 9 3 4 4 | 177 171 | 15747 | -0.011574 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.012250 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.048399 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035655 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.014854 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.025545 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013396 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.011752 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.018646 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.014943 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.018676 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.014206 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.024967 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041368 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.041427 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.045639 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045665 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.024722 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.025812 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016239 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.015666 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.022202 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.041768 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.041912 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049758 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.047535 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.029464 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.028505 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.018014 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.017615 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.011582 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.018369 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.016399 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.021362 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.018127 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.013597 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011713 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.024933 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041346 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.041422 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.045632 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045665 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.024721 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.025812 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016239 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.015666 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.022232 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.041788 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.041916 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049765 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.047535 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.029465 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.028504 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.018014 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.017615 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011548 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.018350 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.016389 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.021358 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.018125 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.013598 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191735
Printed all double excitations greater than 0.011380
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= 0.394424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275556 7.498249
2 0.359217 9.774797
3 0.394430 10.732981
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.831554161820165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7670 %
Double Excitation Contribution : 8.2330 %
||T1||/||T2|| : 3.3386
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 | | 0.730816 |
| 1 1 | 3 4 | 171 | | -0.510097 |
| 1 1 | 6 4 | 174 | | -0.216907 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058519 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0704 %
Double Excitation Contribution : 7.9296 %
||T1||/||T2|| : 3.4075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.795656 |
| 1 1 | 4 4 | 172 | | -0.386610 |
| 1 1 | 7 4 | 175 | | -0.218653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.063971 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.061112 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056895 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059900 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056895 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9144 %
Double Excitation Contribution : 8.0856 %
||T1||/||T2|| : 3.3716
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 | | 0.590467 |
| 1 1 | 3 4 | 171 | | 0.651018 |
| 1 1 | 6 4 | 174 | | 0.268518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.011483 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015574 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.017226 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.017521 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019467 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.014236 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.015492 |
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.011905 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.015635 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.019792 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.042366 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.013718 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.013580 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045335 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.033416 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.015796 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.022294 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.013057 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.017170 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.015071 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.011389 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.048361 |
| 1 1 1 1 | 9 3 4 4 | 177 171 | 15747 | -0.011566 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.012243 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.048374 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035645 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.014851 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.025538 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013395 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.011749 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.018645 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.014932 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.018669 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.014203 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.024937 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041324 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.041390 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.045604 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045642 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.024711 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.025806 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016237 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.015664 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.022179 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.041729 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.041877 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049723 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.047513 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.029451 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.028499 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.018012 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.017614 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.011573 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.018355 |
| 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.016388 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.021349 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.018120 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.013592 |
| 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011711 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.024903 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041302 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.041385 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.045597 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045642 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.024710 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.025806 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016237 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.015664 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.022209 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.041749 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.041882 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049730 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.047513 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.029452 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.028498 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.018011 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.017614 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011538 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.018336 |
| 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.016378 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.021345 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.018118 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.013592 |
| 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191744
Printed all double excitations greater than 0.011374
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= 0.359217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275593 7.499264
2 0.359243 9.775495
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.866741108420683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8667 %
Double Excitation Contribution : 8.1333 %
||T1||/||T2|| : 3.3608
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 | | 0.731219 |
| 1 1 | 3 4 | 171 | | -0.510303 |
| 1 1 | 6 4 | 174 | | -0.216954 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.057990 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.057990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.191694
Printed all double excitations greater than 0.057038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1606 %
Double Excitation Contribution : 7.8394 %
||T1||/||T2|| : 3.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796045 |
| 1 1 | 4 4 | 172 | | -0.386718 |
| 1 1 | 7 4 | 175 | | -0.218702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.063374 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.060802 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056386 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059589 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056386 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.192001
Printed all double excitations greater than 0.055998
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275685 7.501772
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.950298902358298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0823 %
Double Excitation Contribution : 7.9177 %
||T1||/||T2|| : 3.4103
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 | | 0.731944 |
| 1 1 | 3 4 | 171 | | -0.510852 |
| 1 1 | 6 4 | 174 | | -0.217215 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.056826 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.056826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.191919
Printed all double excitations greater than 0.056277
--------------------------
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= 0.374079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2736855293 7.4473620902
2 0.3555256869 9.6743460638
3 0.3753527592 10.2138681447
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.952298425242503
@@ 1 2 -106.870458267592042
@@ 1 3 -106.850631195338366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8487 %
Double Excitation Contribution (+/-): 1.0612 % / 2.0900 %
||T1||/||T2|| : 5.5438
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 | | 0.742902 |
| 1 1 | 3 4 | 171 | | -0.523837 |
| 1 1 | 6 4 | 174 | | -0.220332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007881 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009754 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011111 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007834 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008697 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007253 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009957 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024844 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008109 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007150 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027025 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020130 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007923 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014711 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007455 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007116 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010438 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016402 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018378 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013800 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010598 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007201 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008110 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007360 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012337 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014053 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022078 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025396 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.021388 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023993 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025839 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029872 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022861 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026788 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015346 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017908 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013737 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016338 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008482 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010322 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007752 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010137 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008036 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009672 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014714 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017793 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013986 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016125 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017960 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021414 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015056 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018062 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011490 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013457 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009590 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011513 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007296 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007240 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007525 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007553 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009598 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012337 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014053 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022078 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025396 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.021388 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023993 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025839 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029872 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022861 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026788 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015346 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017908 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013737 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016338 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008482 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010322 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007752 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010137 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008036 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009672 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014714 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017793 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013986 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016125 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017960 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021414 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015056 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018062 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011490 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013457 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009590 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011513 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007296 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007240 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007525 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007553 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.007101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0331 %
Double Excitation Contribution (+/-): 1.0333 % / 1.9336 %
||T1||/||T2|| : 5.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.790115 |
| 1 1 | 4 4 | 172 | | -0.400143 |
| 1 1 | 7 4 | 175 | | -0.261760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.006913 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008182 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010095 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011544 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009543 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009119 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007467 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008116 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007571 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.025802 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.007945 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008595 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.029267 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.022069 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010776 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.014695 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008691 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011764 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.006993 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012330 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.014026 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.010635 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007505 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007902 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.007052 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007301 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013291 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013860 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022872 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024504 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023302 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025913 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024935 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027980 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.025679 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029639 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.012927 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015435 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007244 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007329 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.014327 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016989 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008820 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010726 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007813 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010348 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011017 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012116 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009734 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012472 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.012584 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014153 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011655 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014380 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | 0.007015 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.008201 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007034 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008498 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.007196 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.007589 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.009220 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007301 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013291 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013860 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022872 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024504 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023302 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025913 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024935 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027980 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.025679 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029639 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.012927 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015435 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007244 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007329 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.014327 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016989 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008820 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010726 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007813 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010348 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011017 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012116 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009734 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012472 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.012584 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014153 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011655 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014380 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | 0.007015 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.008201 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007034 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008498 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.007196 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.007589 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.009220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.006890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8298 %
Double Excitation Contribution (+/-): 0.8798 % / 1.2904 %
||T1||/||T2|| : 6.7140
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 | | -0.503655 |
| 2 2 | 2 1 | 226 | | 0.393935 |
| 3 3 | 1 1 | 256 | | -0.503677 |
| 3 3 | 2 1 | 257 | | 0.393951 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006635 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006222 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.013558 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014963 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.009329 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010486 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.012986 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.014217 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.009385 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.010050 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009418 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010603 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006843 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007581 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.006097 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.006770 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006635 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006222 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.013559 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014964 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.009329 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010487 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.012987 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.014217 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.009385 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.010051 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009419 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010603 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006844 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007581 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.006097 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.006771 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009856 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014307 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017594 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.019515 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.011829 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012665 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007897 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007075 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007495 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.010772 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013689 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.009115 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.006090 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.015746 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.019529 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008772 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016021 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012636 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017669 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015089 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.015376 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.016378 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.008991 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.009547 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008609 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010002 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006179 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.019529 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008773 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.020744 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013483 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006543 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016214 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.009205 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011293 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011281 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.008177 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.007445 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006616 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007524 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016021 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012637 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013483 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006543 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.008398 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007331 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017670 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015090 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016214 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009206 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007331 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.010178 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.015377 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.016378 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011293 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011281 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.008991 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.009548 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.008177 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007445 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008609 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010003 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006616 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007524 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006179 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009857 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014307 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017595 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.019516 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.011830 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012666 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007897 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007076 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007496 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010772 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013689 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.009115 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009603 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.006091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.005893
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= 0.375353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273700 7.447765
2 0.355540 9.674726
3 0.375363 10.214134
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.850621442571708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8487 %
Double Excitation Contribution (+/-): 1.0612 % / 2.0900 %
||T1||/||T2|| : 5.5438
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 | | 0.742901 |
| 1 1 | 3 4 | 171 | | -0.523836 |
| 1 1 | 6 4 | 174 | | -0.220331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007881 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009754 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011111 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007834 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008697 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007253 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009957 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024844 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008109 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007150 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027025 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020130 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007923 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014711 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007455 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007116 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010438 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016402 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018378 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013800 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010598 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007201 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008110 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007360 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012337 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014053 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022078 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025396 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.021388 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023993 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025839 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029871 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022861 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026788 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015346 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017908 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013737 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016338 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008482 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010322 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007752 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010137 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008036 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009671 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014714 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017792 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013986 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016125 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017960 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021414 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015056 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018062 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011490 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013457 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009590 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011513 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007296 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007240 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007525 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007553 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009598 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012337 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014053 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022078 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025396 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.021388 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023993 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025839 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029871 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022861 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026788 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015346 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017908 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013737 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016338 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008482 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010322 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007752 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010137 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008036 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009671 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014714 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017792 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013986 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016125 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017960 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021414 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015056 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018062 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011490 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013457 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009590 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011513 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007296 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007240 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007525 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007553 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.007101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0331 %
Double Excitation Contribution (+/-): 1.0333 % / 1.9336 %
||T1||/||T2|| : 5.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.790111 |
| 1 1 | 4 4 | 172 | | -0.400141 |
| 1 1 | 7 4 | 175 | | -0.261758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.006913 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008182 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010095 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011544 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009543 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009119 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007467 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008116 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007571 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.025802 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.007945 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008595 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.029267 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.022069 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010776 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.014695 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008691 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011764 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.006993 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012330 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.014026 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.010635 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007505 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007902 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.007052 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007302 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013291 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013860 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022872 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024504 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023302 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025913 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024935 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027979 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.025679 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029639 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.012927 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015435 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007244 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007329 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.014327 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016989 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008820 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010726 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007813 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010348 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011017 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012116 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009734 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012472 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.012584 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014153 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011655 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014380 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | 0.007015 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.008201 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007034 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008498 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.007196 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.007589 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.009220 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007302 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013291 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013860 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022872 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024504 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023302 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025913 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024935 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027979 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.025679 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029639 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.012927 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015435 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007244 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007329 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.014327 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016989 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008820 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010726 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007813 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010348 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011017 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012116 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009734 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012472 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.012584 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014153 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011655 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014380 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | 0.007015 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.008201 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007034 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008498 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.007196 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.007589 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.009220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.006890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8298 %
Double Excitation Contribution (+/-): 0.8798 % / 1.2904 %
||T1||/||T2|| : 6.7140
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 | | -0.503654 |
| 2 2 | 2 1 | 226 | | 0.393934 |
| 3 3 | 1 1 | 256 | | -0.503676 |
| 3 3 | 2 1 | 257 | | 0.393951 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006635 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006222 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.013558 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014963 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.009329 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010486 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.012986 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.014217 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.009385 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.010050 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009418 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010603 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006843 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007581 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.006097 |
| 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.006770 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006635 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006222 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.013559 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014964 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.009329 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010487 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.012987 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.014217 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.009385 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.010051 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009419 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010603 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006844 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007581 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.006097 |
| 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.006771 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009856 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014307 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017594 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.019515 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.011829 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012665 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007897 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007075 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007495 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.010772 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013689 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.009115 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.006090 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.015746 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.019529 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008772 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016021 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012636 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017669 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015089 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.015376 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.016378 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.008991 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.009547 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008609 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010002 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006179 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.019529 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008773 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.020744 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013483 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006543 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016213 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.009205 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011293 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011281 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.008177 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.007445 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006616 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007524 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016021 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012637 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013483 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006543 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.008398 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007331 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017670 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015090 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016214 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009205 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007331 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.010178 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.015377 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.016378 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011293 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011281 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.008991 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.009548 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.008177 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007445 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008609 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010003 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006616 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007524 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006179 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009857 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014307 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017595 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.019516 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.011830 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012666 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007897 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007076 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007496 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010772 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013689 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.009115 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009603 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.006091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.005893
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= 0.355540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273699 7.447735
2 0.355528 9.674398
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.870456372985331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8716 %
Double Excitation Contribution (+/-): 1.0520 % / 2.0763 %
||T1||/||T2|| : 5.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.742976 |
| 1 1 | 3 4 | 171 | | -0.523878 |
| 1 1 | 6 4 | 174 | | -0.220303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007874 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009738 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011103 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007828 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008700 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007196 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009896 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024703 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008076 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007123 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.026941 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020097 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007913 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014696 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007452 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007112 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010444 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016312 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018323 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013778 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010588 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007204 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008066 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007336 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012229 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013945 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021910 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025228 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.021247 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023855 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025696 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029728 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022780 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026707 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015297 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017857 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013720 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016321 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008478 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010318 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007753 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010137 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007970 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009602 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014609 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017684 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013898 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016037 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017867 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021320 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015004 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018009 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011456 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013422 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009578 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011501 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007292 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007240 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007483 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007516 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009561 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012229 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013945 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021910 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025228 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.021247 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023855 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025696 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029728 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022780 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026707 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015297 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017857 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013720 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016321 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008478 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010318 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007753 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010137 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007970 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009602 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014609 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017684 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013898 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016037 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017867 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021320 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015004 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018009 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011456 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013422 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009578 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011501 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007292 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007240 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007483 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007516 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.007075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0533 %
Double Excitation Contribution (+/-): 1.0250 % / 1.9218 %
||T1||/||T2|| : 5.7390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.790177 |
| 1 1 | 4 4 | 172 | | -0.400148 |
| 1 1 | 7 4 | 175 | | -0.261741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.006899 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008175 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010079 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011535 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009545 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009045 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007424 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008054 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007537 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.025669 |
| 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.007918 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008568 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.029182 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.022035 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010763 |
| 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.014681 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008687 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011771 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.006955 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012267 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.013987 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.010619 |
| 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007497 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007883 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.007041 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007269 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013184 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013760 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022711 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024348 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023163 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025776 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024804 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027848 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.025596 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029554 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.012888 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015393 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007233 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007319 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.014312 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016972 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008816 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010721 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007815 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010348 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.010949 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012049 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009678 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012411 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.012526 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014094 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011620 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014342 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | 0.006995 |
| 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.008180 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007026 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008488 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.007169 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.007571 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.009200 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007269 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013184 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013760 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022711 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024348 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023163 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025776 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024804 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027848 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.025596 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029554 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.012888 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015393 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007233 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007319 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.014312 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016972 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008816 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010721 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007815 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010348 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.010949 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012049 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009678 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012411 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.012526 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014094 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011620 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014342 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | 0.006995 |
| 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.008180 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007026 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008488 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.007169 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.007571 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.009200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.006866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273762 7.449445
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.952221874912098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9653 %
Double Excitation Contribution (+/-): 1.0137 % / 2.0210 %
||T1||/||T2|| : 5.6526
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 | | 0.743244 |
| 1 1 | 3 4 | 171 | | -0.524117 |
| 1 1 | 6 4 | 174 | | -0.220383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007842 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009673 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011066 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007803 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008705 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009657 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024132 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007949 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007017 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.026595 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019959 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007875 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014635 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007434 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007099 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010470 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015947 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018099 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013689 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010545 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007221 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007891 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007251 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011779 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013513 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021214 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024555 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.020673 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023300 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025098 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029146 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022443 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026374 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015079 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017643 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013639 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016243 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008453 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010294 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007748 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010128 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007679 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009320 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014158 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017244 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013530 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.015680 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017475 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.020939 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014790 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017798 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011306 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013276 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009524 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011450 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007276 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007233 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007310 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007357 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009413 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011779 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013513 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021214 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024555 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.020673 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023300 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025098 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029146 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022443 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026374 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015079 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017643 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013639 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016243 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008453 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010294 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007748 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010128 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007679 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009320 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014158 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017244 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013530 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.015680 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017475 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.020939 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014790 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017798 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011306 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013276 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009524 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011450 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007276 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007233 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007310 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007357 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.006968
*******************************************************************************
--------------------------
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= 0.397122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3139981738 8.5443249485
2 0.3484355126 9.4814126063
3 0.3966724018 10.7940051313
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.911985780730461
@@ 2 2 -106.877548441911884
@@ 2 3 -106.829311552713889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3829 %
Double Excitation Contribution : 7.6171 %
||T1||/||T2|| : 3.4826
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 | | 0.737432 |
| 1 2 | 3 1 | 127 | | -0.505624 |
| 1 2 | 6 1 | 130 | | -0.209025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064292 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.059016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2090 %
Double Excitation Contribution : 7.7910 %
||T1||/||T2|| : 3.4402
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 | | 0.751415 |
| 2 1 | 2 4 | 95 | | -0.516137 |
| 2 1 | 3 4 | 96 | | -0.204632 |
| 2 1 | 4 4 | 97 | | -0.200755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056519 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057516 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.055979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7941 %
Double Excitation Contribution : 7.2059 %
||T1||/||T2|| : 3.5885
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 | | 0.797033 |
| 1 2 | 4 1 | 128 | | -0.391206 |
| 1 2 | 7 1 | 131 | | -0.218607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.056728 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061822 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.065896 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.055516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053688
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= 0.396672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313997 8.544301
2 0.348434 9.481384
3 0.396671 10.793975
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.829312645285484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3829 %
Double Excitation Contribution : 7.6171 %
||T1||/||T2|| : 3.4826
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 | | 0.737432 |
| 1 2 | 3 1 | 127 | | -0.505624 |
| 1 2 | 6 1 | 130 | | -0.209025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064292 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.059016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2090 %
Double Excitation Contribution : 7.7910 %
||T1||/||T2|| : 3.4402
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 | | 0.751415 |
| 2 1 | 2 4 | 95 | | -0.516137 |
| 2 1 | 3 4 | 96 | | -0.204632 |
| 2 1 | 4 4 | 97 | | -0.200755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056519 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057516 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.055979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7941 %
Double Excitation Contribution : 7.2059 %
||T1||/||T2|| : 3.5885
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 | | 0.797033 |
| 1 2 | 4 1 | 128 | | -0.391206 |
| 1 2 | 7 1 | 131 | | -0.218607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.056728 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061822 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.065896 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.055516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053688
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= 0.348434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313993 8.544187
2 0.348466 9.482251
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.877517639657967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4835 %
Double Excitation Contribution : 7.5165 %
||T1||/||T2|| : 3.5077
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 | | 0.737876 |
| 1 2 | 3 1 | 127 | | -0.505881 |
| 1 2 | 6 1 | 130 | | -0.209097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063793 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192337
Printed all double excitations greater than 0.054833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3248 %
Double Excitation Contribution : 7.6752 %
||T1||/||T2|| : 3.4683
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 | | 0.752004 |
| 2 1 | 2 4 | 95 | | -0.516360 |
| 2 1 | 3 4 | 96 | | -0.204729 |
| 2 1 | 4 4 | 97 | | -0.200756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055852 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056861 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.055590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055408
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313991 8.544131
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.911992917580918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5507 %
Double Excitation Contribution : 7.4493 %
||T1||/||T2|| : 3.5248
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 | | 0.738152 |
| 1 2 | 3 1 | 127 | | -0.506052 |
| 1 2 | 6 1 | 130 | | -0.209156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063458 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054587
*******************************************************************************
--------------------------
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= 0.394443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113198743 8.4714447113
2 0.3466753902 9.4335172387
3 0.3943519305 10.7308618951
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.914664080249182
@@ 2 2 -106.879308564338601
@@ 2 3 -106.831632024020095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution (+/-): 0.7208 % / 1.8709 %
||T1||/||T2|| : 6.1306
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 | | 0.743705 |
| 1 2 | 3 1 | 127 | | -0.517650 |
| 1 2 | 6 1 | 130 | | -0.215357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008968 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010203 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006932 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013562 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024854 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024937 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030718 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029154 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019694 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007796 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019100 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011846 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010669 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008281 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011431 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013024 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020545 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023534 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019922 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.022401 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024216 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027844 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021402 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024762 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014414 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016792 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012853 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015391 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007844 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009453 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006599 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007156 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007124 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008966 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016694 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016524 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021224 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019426 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014296 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013221 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008235 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007505 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007325 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008854 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013516 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016318 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012794 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014842 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016676 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019801 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013850 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016442 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010750 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012573 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008870 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010735 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006618 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007070 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006465 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008825 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007285 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006752 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006970 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006922 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008979 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018870 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011899 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018698 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012312 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007774 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007393 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006692 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007176 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021777 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021062 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015706 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006529 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010766 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.014211 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.014028 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010552 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007796 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007061 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013620 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009053 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008050 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009595 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006965 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006676 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.006440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1219 %
Double Excitation Contribution (+/-): 0.9106 % / 1.9675 %
||T1||/||T2|| : 5.8090
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 | | 0.757674 |
| 2 1 | 2 4 | 95 | | -0.537191 |
| 2 1 | 3 4 | 96 | | -0.218669 |
| 2 1 | 4 4 | 97 | | -0.219110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013002 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013910 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022740 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024673 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022598 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024689 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025515 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028465 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024272 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027817 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013998 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016302 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013848 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016306 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008532 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010304 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007657 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010038 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007446 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015738 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009631 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015452 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.013070 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019932 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015430 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018154 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010138 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012427 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009814 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011340 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007213 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007102 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008491 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009242 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015358 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016842 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014373 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015993 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018035 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020132 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015590 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018166 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010797 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012326 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009543 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011250 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007145 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007058 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007187 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007624 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013110 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014296 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024166 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019860 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024528 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022999 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028364 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024218 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027939 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013706 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016319 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014004 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016378 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008684 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010362 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006814 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007751 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007381 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007811 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010092 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.007298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4407 %
Double Excitation Contribution (+/-): 0.7285 % / 1.8308 %
||T1||/||T2|| : 6.1704
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 | | 0.198076 |
| 1 2 | 2 1 | 126 | | 0.791731 |
| 1 2 | 4 1 | 128 | | -0.414099 |
| 1 2 | 7 1 | 131 | | -0.239808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031996
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= 0.394352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311319 8.471422
2 0.346674 9.433491
3 0.394351 10.730840
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.831632831246253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution (+/-): 0.7208 % / 1.8709 %
||T1||/||T2|| : 6.1306
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 | | 0.743705 |
| 1 2 | 3 1 | 127 | | -0.517650 |
| 1 2 | 6 1 | 130 | | -0.215357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008968 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010203 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006932 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013562 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024854 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024937 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030718 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029154 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019694 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007796 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019101 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011846 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010669 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008281 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011431 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013024 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020545 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023534 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019922 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.022401 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024216 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027844 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021402 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024762 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014414 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016792 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012853 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015391 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007844 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009453 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006599 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007156 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007124 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008966 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016694 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016524 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021224 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019426 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014296 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013221 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008235 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007505 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007325 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008854 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013516 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016318 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012794 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014842 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016676 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019801 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013850 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016442 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010750 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012573 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008870 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010735 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006618 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007070 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006465 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008825 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007285 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006752 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006970 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006922 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008979 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018870 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011899 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018698 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012312 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007774 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007393 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006692 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007176 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021777 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021062 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015706 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006529 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010766 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.014211 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.014028 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010552 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007796 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007061 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013620 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009053 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008050 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009595 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006965 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006676 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.006440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1219 %
Double Excitation Contribution (+/-): 0.9106 % / 1.9675 %
||T1||/||T2|| : 5.8090
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 | | 0.757674 |
| 2 1 | 2 4 | 95 | | -0.537191 |
| 2 1 | 3 4 | 96 | | -0.218669 |
| 2 1 | 4 4 | 97 | | -0.219110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013002 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013910 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022740 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024673 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022598 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024689 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025515 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028465 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024272 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027817 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013998 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016302 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013848 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016306 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008532 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010304 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007657 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010038 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007446 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015738 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009631 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015452 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.013070 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019932 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015430 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018154 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010138 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012427 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009814 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011340 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007213 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007102 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008491 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009242 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015358 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016842 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014373 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015993 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018035 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020132 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015590 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018166 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010797 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012326 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009543 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011250 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007145 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007058 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007187 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007624 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013110 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014296 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024166 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019860 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024528 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022999 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028364 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024218 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027939 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013706 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016319 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014004 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016378 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008684 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010362 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006814 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007751 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007381 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007811 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010092 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.007298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4407 %
Double Excitation Contribution (+/-): 0.7285 % / 1.8308 %
||T1||/||T2|| : 6.1704
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 | | 0.198076 |
| 1 2 | 2 1 | 126 | | 0.791731 |
| 1 2 | 4 1 | 128 | | -0.414099 |
| 1 2 | 7 1 | 131 | | -0.239808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031996
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= 0.346674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311285 8.470509
2 0.346687 9.433820
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.879297442402049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4467 %
Double Excitation Contribution (+/-): 0.7078 % / 1.8455 %
||T1||/||T2|| : 6.1778
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 | | 0.743876 |
| 1 2 | 3 1 | 127 | | -0.517735 |
| 1 2 | 6 1 | 130 | | -0.215371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008938 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010187 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006938 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013377 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024564 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024689 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030466 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029003 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019602 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007778 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019064 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011836 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010668 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008294 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011209 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012812 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020202 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023207 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019633 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.022125 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023925 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027564 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021234 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024600 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014312 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016692 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012817 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015354 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007834 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009443 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006549 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007123 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007113 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008848 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016509 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016365 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021059 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019329 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014233 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013197 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008227 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007504 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007186 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008717 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013299 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016106 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012614 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014667 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016488 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019620 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013746 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016340 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010680 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012504 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008845 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010711 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006611 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006939 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006394 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008760 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007251 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006725 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006887 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006849 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008909 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006405 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018551 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011702 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018524 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012201 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007758 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007387 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006531 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007023 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021452 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.020894 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015642 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006506 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010741 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.014006 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.013922 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010512 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007779 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007030 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013553 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009010 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008063 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009570 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006947 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006691 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.006392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution (+/-): 0.8934 % / 1.9373 %
||T1||/||T2|| : 5.8589
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 | | 0.757935 |
| 2 1 | 2 4 | 95 | | -0.537267 |
| 2 1 | 3 4 | 96 | | -0.218753 |
| 2 1 | 4 4 | 97 | | -0.219038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007001 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009841 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007939 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011132 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008987 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007062 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008888 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008573 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026678 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007564 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007659 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027854 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012731 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013656 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022325 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024278 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022249 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024357 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025167 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028127 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024067 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027614 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013882 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016185 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013805 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016262 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008521 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010292 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007657 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010035 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017387 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018529 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013820 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010305 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007302 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007289 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015511 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009496 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015265 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012927 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019739 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015313 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018039 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010069 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012351 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009787 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011311 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007202 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007097 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008332 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009095 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015113 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016614 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014170 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015800 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017826 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019933 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015472 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018049 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010720 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012251 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009516 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011222 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007136 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007055 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007264 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007144 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007574 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020639 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009145 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014404 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007996 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010832 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012847 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014040 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023772 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019556 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024198 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022694 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028029 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024015 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027737 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013596 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016201 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013962 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016334 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008673 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010348 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006792 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007738 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007354 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007812 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010088 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.007269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311264 8.469927
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.914719870892199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4735 %
Double Excitation Contribution (+/-): 0.6988 % / 1.8277 %
||T1||/||T2|| : 6.2114
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 | | 0.743970 |
| 1 2 | 3 1 | 127 | | -0.517800 |
| 1 2 | 6 1 | 130 | | -0.215397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008913 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010172 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006940 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013248 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024362 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024512 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030287 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028893 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019536 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007764 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019038 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011829 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010667 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008304 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011057 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012663 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019967 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022975 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019434 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.021929 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023723 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027365 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021116 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024483 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014241 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016622 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012791 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015328 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007828 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009437 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006514 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007099 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007102 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008766 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016379 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016253 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.020942 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019259 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014188 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013178 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008221 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007502 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007094 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008623 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013153 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015958 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012492 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014546 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016358 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019491 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013673 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016267 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010630 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012455 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008827 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010692 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006606 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006852 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008715 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007227 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006706 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006832 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006800 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008860 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006384 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018332 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011569 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018401 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012124 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007744 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007384 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006424 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.006921 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021226 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.020772 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015594 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006490 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010721 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013867 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.013845 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010482 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007763 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007006 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013504 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.008978 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008074 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009550 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006932 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006702 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.006358
*******************************************************************************
--------------------------
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= 0.397122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3139981738 8.5443249485
2 0.3484355126 9.4814126063
3 0.3966724018 10.7940051313
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.911985780730490
@@ 3 2 -106.877548441911870
@@ 3 3 -106.829311552713918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3829 %
Double Excitation Contribution : 7.6171 %
||T1||/||T2|| : 3.4826
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 | | 0.737432 |
| 1 3 | 3 1 | 143 | | -0.505624 |
| 1 3 | 6 1 | 146 | | -0.209025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064292 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.059016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2090 %
Double Excitation Contribution : 7.7910 %
||T1||/||T2|| : 3.4402
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 | | 0.751415 |
| 3 1 | 2 4 | 95 | | -0.516137 |
| 3 1 | 3 4 | 96 | | -0.204632 |
| 3 1 | 4 4 | 97 | | -0.200755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057516 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.055979 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7941 %
Double Excitation Contribution : 7.2059 %
||T1||/||T2|| : 3.5885
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 | | 0.797033 |
| 1 3 | 4 1 | 144 | | -0.391206 |
| 1 3 | 7 1 | 147 | | -0.218607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.056728 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061822 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.065896 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.055516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053688
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= 0.396672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313997 8.544301
2 0.348434 9.481384
3 0.396671 10.793975
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.829312645285512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3829 %
Double Excitation Contribution : 7.6171 %
||T1||/||T2|| : 3.4826
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 | | 0.737432 |
| 1 3 | 3 1 | 143 | | -0.505624 |
| 1 3 | 6 1 | 146 | | -0.209025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064292 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.059016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2090 %
Double Excitation Contribution : 7.7910 %
||T1||/||T2|| : 3.4402
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 | | 0.751415 |
| 3 1 | 2 4 | 95 | | -0.516137 |
| 3 1 | 3 4 | 96 | | -0.204632 |
| 3 1 | 4 4 | 97 | | -0.200755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057516 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.055979 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7941 %
Double Excitation Contribution : 7.2059 %
||T1||/||T2|| : 3.5885
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 | | 0.797033 |
| 1 3 | 4 1 | 144 | | -0.391206 |
| 1 3 | 7 1 | 147 | | -0.218607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.056728 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061822 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.065896 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.055516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053688
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= 0.348434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313993 8.544187
2 0.348466 9.482251
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.877517639657967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4835 %
Double Excitation Contribution : 7.5165 %
||T1||/||T2|| : 3.5077
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 | | 0.737876 |
| 1 3 | 3 1 | 143 | | -0.505881 |
| 1 3 | 6 1 | 146 | | -0.209097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063793 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.192337
Printed all double excitations greater than 0.054833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3248 %
Double Excitation Contribution : 7.6752 %
||T1||/||T2|| : 3.4683
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 | | 0.752004 |
| 3 1 | 2 4 | 95 | | -0.516360 |
| 3 1 | 3 4 | 96 | | -0.204729 |
| 3 1 | 4 4 | 97 | | -0.200756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056861 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.055590 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.055852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055408
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313991 8.544131
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.911992917580946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5507 %
Double Excitation Contribution : 7.4493 %
||T1||/||T2|| : 3.5248
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 | | 0.738152 |
| 1 3 | 3 1 | 143 | | -0.506052 |
| 1 3 | 6 1 | 146 | | -0.209156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063458 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054587
*******************************************************************************
--------------------------
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= 0.394443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113198743 8.4714447113
2 0.3466753902 9.4335172387
3 0.3943519305 10.7308618951
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.914664080249196
@@ 3 2 -106.879308564338601
@@ 3 3 -106.831632024020109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution (+/-): 0.7208 % / 1.8709 %
||T1||/||T2|| : 6.1306
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 | | 0.743705 |
| 1 3 | 3 1 | 143 | | -0.517650 |
| 1 3 | 6 1 | 146 | | -0.215357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007393 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006692 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007176 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021777 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021062 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015706 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006529 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010766 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008050 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013024 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023534 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.022401 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027844 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024762 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016792 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015391 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009453 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013562 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024854 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024937 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030718 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029154 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019694 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007796 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006599 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007156 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.014211 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.014028 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010552 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007796 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008854 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016318 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014842 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019801 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016442 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012573 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010735 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006618 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008966 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016694 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016524 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021224 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019426 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014296 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013221 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008235 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007505 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007070 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007061 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019100 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011846 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010669 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008281 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018698 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012312 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008968 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010203 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006932 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007124 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006970 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008979 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006465 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008825 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007285 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006752 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018870 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011899 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007774 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013620 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009053 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009595 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006965 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006676 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007393 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020545 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013516 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024216 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016676 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006922 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021402 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013850 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007844 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014414 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010750 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011431 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007325 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019922 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012794 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012853 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.006440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1219 %
Double Excitation Contribution (+/-): 0.9106 % / 1.9675 %
||T1||/||T2|| : 5.8090
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 | | 0.757674 |
| 3 1 | 2 4 | 95 | | -0.537191 |
| 3 1 | 3 4 | 96 | | -0.218669 |
| 3 1 | 4 4 | 97 | | -0.219110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013110 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014296 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024166 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019860 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024528 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022999 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028364 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024218 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027939 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013706 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016319 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014004 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016378 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008684 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010362 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007811 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010092 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009242 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016842 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015993 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020132 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018166 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012326 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011250 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007145 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007058 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007446 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015738 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009631 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015452 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.013070 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019932 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015430 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018154 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010138 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012427 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009814 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011340 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007213 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007102 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007624 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007187 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013910 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024673 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024689 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028465 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027817 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016302 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016306 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.010304 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010038 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006814 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007751 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.007298 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007381 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013002 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022740 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022598 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025515 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024272 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013998 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013848 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008532 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007657 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008491 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015358 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014373 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018035 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015590 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010797 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4407 %
Double Excitation Contribution (+/-): 0.7285 % / 1.8308 %
||T1||/||T2|| : 6.1704
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 | | 0.198076 |
| 1 3 | 2 1 | 142 | | 0.791731 |
| 1 3 | 4 1 | 144 | | -0.414099 |
| 1 3 | 7 1 | 147 | | -0.239808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031996
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= 0.394352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311319 8.471422
2 0.346674 9.433491
3 0.394351 10.730840
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.831632831246267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution (+/-): 0.7208 % / 1.8709 %
||T1||/||T2|| : 6.1306
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 | | 0.743705 |
| 1 3 | 3 1 | 143 | | -0.517650 |
| 1 3 | 6 1 | 146 | | -0.215357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007393 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006692 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007176 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021777 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021062 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015706 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006529 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010766 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008050 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013024 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023534 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.022401 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027844 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024762 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016792 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015391 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009453 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013562 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024854 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024937 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030718 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029154 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019694 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007796 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006599 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007156 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.014211 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.014028 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010552 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007796 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008854 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016318 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014842 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019801 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016442 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012573 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010735 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006618 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008966 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016694 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016524 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021224 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019426 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014296 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013221 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008235 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007505 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007070 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007061 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019101 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011846 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010669 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008281 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018698 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012312 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008968 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010203 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006932 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007124 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006970 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008979 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006465 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008825 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007285 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006752 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018870 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011899 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007774 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013620 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009053 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009595 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006965 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006676 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007393 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020545 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013516 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024216 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016676 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006922 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021402 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013850 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007844 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014414 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010750 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011431 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007325 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019922 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012794 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012853 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.006440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1219 %
Double Excitation Contribution (+/-): 0.9106 % / 1.9675 %
||T1||/||T2|| : 5.8090
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 | | 0.757674 |
| 3 1 | 2 4 | 95 | | -0.537191 |
| 3 1 | 3 4 | 96 | | -0.218669 |
| 3 1 | 4 4 | 97 | | -0.219110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013110 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014296 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024166 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019860 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024528 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022999 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028364 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024218 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027939 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013706 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016319 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014004 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016378 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008684 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010362 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007811 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010092 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009242 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016842 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015993 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020132 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018166 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012326 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011250 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007145 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007058 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007446 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015738 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009631 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015452 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.013070 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019932 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015430 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018154 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010138 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012427 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009814 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011340 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007213 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007102 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007624 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007187 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013910 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024673 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024689 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028465 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027817 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016302 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016306 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.010304 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010038 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006814 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007751 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.007298 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007381 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013002 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022740 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022598 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025515 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024272 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013998 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013848 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008532 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007657 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008491 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015358 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014373 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018035 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015590 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010797 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4407 %
Double Excitation Contribution (+/-): 0.7285 % / 1.8308 %
||T1||/||T2|| : 6.1704
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 | | 0.198076 |
| 1 3 | 2 1 | 142 | | 0.791731 |
| 1 3 | 4 1 | 144 | | -0.414099 |
| 1 3 | 7 1 | 147 | | -0.239808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031996
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= 0.346674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311285 8.470509
2 0.346687 9.433820
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.879297442402049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4467 %
Double Excitation Contribution (+/-): 0.7078 % / 1.8455 %
||T1||/||T2|| : 6.1778
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 | | 0.743876 |
| 1 3 | 3 1 | 143 | | -0.517735 |
| 1 3 | 6 1 | 146 | | -0.215371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007387 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006531 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007023 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021452 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.020894 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015642 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006506 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010741 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008063 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012812 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023207 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.022125 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027564 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024600 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016692 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015354 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009443 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013377 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024564 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024689 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030466 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029003 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019602 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007778 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006549 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007123 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.014006 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.013922 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010512 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007779 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008717 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016106 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014667 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019620 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016340 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012504 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010711 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006611 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008848 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016509 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016365 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021059 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019329 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014233 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013197 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008227 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007504 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006939 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007030 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019064 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011836 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010668 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008294 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018524 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012201 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008938 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010187 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006938 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007113 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006887 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008909 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006405 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006394 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008760 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007251 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006725 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018551 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011702 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007758 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013553 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009010 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009570 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006947 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006691 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007387 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020202 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013299 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023925 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016488 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006849 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021234 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013746 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007834 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014312 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010680 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011209 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007186 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019633 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012614 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012817 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.006392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution (+/-): 0.8934 % / 1.9373 %
||T1||/||T2|| : 5.8589
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 | | 0.757935 |
| 3 1 | 2 4 | 95 | | -0.537267 |
| 3 1 | 3 4 | 96 | | -0.218753 |
| 3 1 | 4 4 | 97 | | -0.219038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007001 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009841 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007939 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011132 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008987 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007062 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008888 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008573 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026678 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007564 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007659 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027854 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012847 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014040 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023772 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019556 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024198 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022694 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028029 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024015 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027737 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013596 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016201 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013962 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016334 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008673 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010348 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007812 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010088 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017387 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018529 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013820 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010305 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007302 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009095 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016614 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015800 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019933 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018049 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012251 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011222 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007136 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007055 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007289 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015511 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009496 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015265 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012927 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019739 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015313 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018039 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010069 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012351 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009787 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011311 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007202 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007097 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007264 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007574 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007144 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020639 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009145 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014404 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007996 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010832 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013656 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024278 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024357 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028127 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027614 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016185 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016262 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.010292 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010035 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006792 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007738 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.007269 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007354 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012731 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022325 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022249 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025167 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024067 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013882 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013805 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008521 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007657 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008332 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015113 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014170 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017826 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015472 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010720 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311264 8.469927
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.914719870892228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4735 %
Double Excitation Contribution (+/-): 0.6988 % / 1.8277 %
||T1||/||T2|| : 6.2114
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 | | 0.743970 |
| 1 3 | 3 1 | 143 | | -0.517800 |
| 1 3 | 6 1 | 146 | | -0.215397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007384 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006424 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.006921 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021226 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.020772 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015594 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006490 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010721 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008074 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012663 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022975 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.021929 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027365 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024483 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016622 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015328 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009437 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013248 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024362 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024512 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030287 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028893 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019536 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007764 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006514 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007099 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013867 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.013845 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010482 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007763 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008623 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015958 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014546 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019491 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016267 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012455 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010692 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006606 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008766 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016379 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016253 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.020942 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019259 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014188 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013178 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008221 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007502 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006852 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007006 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019038 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011829 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010667 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008304 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018401 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012124 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008913 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010172 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006940 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007102 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006832 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008860 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006384 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008715 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007227 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006706 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018332 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011569 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007744 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013504 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.008978 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009550 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006932 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006702 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007384 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019967 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013153 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023723 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016358 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006800 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021116 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013673 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007828 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014241 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010630 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011057 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007094 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019434 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012492 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012791 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.006358
*******************************************************************************
--------------------------
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= 0.457112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3844915627 10.4625476393
2 0.3859299916 10.5016892783
3 0.4555567526 12.3963298251
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.841492391786716
@@ 4 2 -106.840053962977152
@@ 4 3 -106.770427201906912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6868 %
Double Excitation Contribution : 7.3132 %
||T1||/||T2|| : 3.5600
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 | | 0.533230 |
| 2 3 | 2 1 | 97 | | -0.366052 |
| 3 2 | 1 1 | 65 | | 0.533230 |
| 3 2 | 2 1 | 66 | | -0.366052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012724 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014369 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020714 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036704 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037220 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043652 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.043152 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026431 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012550 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027163 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016772 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014901 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012226 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019741 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033768 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033562 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038360 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036996 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021769 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021830 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013375 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011973 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014470 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025221 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024195 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030331 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027883 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019252 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018307 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011333 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032576 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030964 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022910 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011305 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014489 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011823 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019741 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033768 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033562 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038360 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036995 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021769 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021830 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019894 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019459 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014527 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018307 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011333 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011263 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011109 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.032576 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030964 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022910 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011305 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014472 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023784 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021686 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027290 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023643 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016570 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014843 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011263 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012724 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014369 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013375 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011973 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020714 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036704 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037220 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043652 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043152 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026431 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012550 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027163 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014472 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023784 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021686 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027290 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023643 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016570 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014489 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011823 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019894 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019459 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014527 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011472 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011109 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016772 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014901 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012226 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014843 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014470 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025221 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024195 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030331 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027883 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019252 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.010817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8721 %
Double Excitation Contribution : 7.1279 %
||T1||/||T2|| : 3.6096
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 | | 0.536242 |
| 2 3 | 2 1 | 97 | | -0.363892 |
| 3 2 | 1 1 | 65 | | -0.536241 |
| 3 2 | 2 1 | 66 | | 0.363892 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010716 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010716 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010716 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010716 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012769 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014434 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019765 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036097 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037019 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043487 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.043201 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026414 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012615 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027209 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016798 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014922 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012258 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019765 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033854 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.033693 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038533 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.037217 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021900 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021974 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013468 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012068 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011948 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023335 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023109 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029376 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.027290 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.018864 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018002 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011142 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032764 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.031136 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023030 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011366 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014562 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011877 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019765 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033854 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033693 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038533 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037217 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021900 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021974 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019751 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019315 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014415 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018002 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011142 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.011172 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032764 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.031136 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023030 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.011366 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014190 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023335 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.021421 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026933 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023516 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016466 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014790 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012769 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014434 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013468 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012068 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019765 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036097 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037019 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043487 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043201 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026414 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012615 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027209 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014190 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023335 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021421 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026933 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023516 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016466 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014562 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011877 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019751 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019315 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014415 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011172 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016798 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014922 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012258 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014790 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011948 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023335 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023109 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029376 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027290 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.010679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1752 %
Double Excitation Contribution : 7.8248 %
||T1||/||T2|| : 3.4322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 97 | | 0.233723 |
| 3 2 | 2 1 | 66 | | 0.233705 |
| 4 1 | 1 4 | 49 | | 0.836568 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.058888 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.061556 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.062880 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.061920 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.062880 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.061920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055946
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= 0.455557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384489 10.462472
2 0.385930 10.501689
3 0.455559 12.396388
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.770425058099363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6868 %
Double Excitation Contribution : 7.3132 %
||T1||/||T2|| : 3.5600
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 | | 0.533230 |
| 2 3 | 2 1 | 97 | | -0.366052 |
| 3 2 | 1 1 | 65 | | 0.533230 |
| 3 2 | 2 1 | 66 | | -0.366052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012724 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014369 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020714 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036704 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037220 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043652 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.043152 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026431 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012550 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027163 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016772 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014901 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012226 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019740 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033768 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033562 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038360 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036995 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021769 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021830 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013375 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011973 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014470 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025222 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024195 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030331 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027883 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019252 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018307 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011333 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032575 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030964 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022910 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011305 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014489 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011823 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019740 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033768 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033562 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038360 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036995 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021769 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021830 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019895 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019459 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014527 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018307 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011333 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011263 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011108 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.032575 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030964 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022910 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011305 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014472 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023784 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021686 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027291 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023643 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016570 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014843 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011263 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012724 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014369 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013375 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011973 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020714 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036704 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037220 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043652 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043152 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026431 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012550 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027163 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014472 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023784 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021686 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027291 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023643 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016570 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014489 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011823 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019895 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019459 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014527 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011472 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011108 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016772 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014901 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012226 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014843 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014470 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025222 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024195 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030331 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027883 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019252 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.010817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8753 %
Double Excitation Contribution : 7.1247 %
||T1||/||T2|| : 3.6105
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 | | 0.536258 |
| 2 3 | 2 1 | 97 | | -0.363887 |
| 3 2 | 1 1 | 65 | | -0.536258 |
| 3 2 | 2 1 | 66 | | 0.363887 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010715 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010715 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010715 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010715 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012766 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014432 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019756 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036081 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037006 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043478 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.043194 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026411 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012613 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027208 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016799 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014923 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012260 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019756 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033841 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.033681 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038522 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.037209 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021898 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021974 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013468 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012069 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011944 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023326 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023101 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029367 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.027284 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.018860 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017999 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011141 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032750 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.031127 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023027 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011365 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014560 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011879 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019756 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033841 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033681 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038522 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037209 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021898 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021974 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019744 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019310 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014412 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017999 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011141 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.011166 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032750 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.031127 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023027 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.011365 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014185 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023326 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.021414 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026925 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023511 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016463 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014789 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012766 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014432 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013468 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012069 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019756 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036081 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037006 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043478 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043194 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026411 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012613 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027208 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014185 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023326 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021414 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026925 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023511 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016463 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014560 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011879 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019744 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019310 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014412 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011166 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016799 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014923 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012260 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014789 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011944 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023326 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023101 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029367 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027284 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192744
Printed all double excitations greater than 0.010677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1790 %
Double Excitation Contribution : 7.8210 %
||T1||/||T2|| : 3.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 97 | | 0.233724 |
| 3 2 | 2 1 | 66 | | 0.233706 |
| 4 1 | 1 4 | 49 | | 0.836589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.058864 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.061542 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.062860 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.061907 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.062860 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.061907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055932
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= 0.385930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384469 10.461927
2 0.385899 10.500858
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.840084519050137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8184 %
Double Excitation Contribution : 7.1816 %
||T1||/||T2|| : 3.5951
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 | | 0.533734 |
| 2 3 | 2 1 | 97 | | -0.366225 |
| 3 2 | 1 1 | 65 | | 0.533735 |
| 3 2 | 2 1 | 66 | | -0.366225 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012666 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014341 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020363 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036133 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036712 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043154 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042846 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026263 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012507 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027101 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016759 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014906 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012259 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019341 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033124 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.032995 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037807 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036658 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021585 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021763 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013359 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011977 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014301 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024915 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023911 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030045 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027704 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019142 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018264 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011320 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010734 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031885 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030610 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022776 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011248 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014447 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011857 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019341 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033124 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.032995 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037807 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036658 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021585 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021763 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019507 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019255 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014446 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018264 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011320 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011209 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.010788 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031885 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030610 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022776 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011248 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014278 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023446 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021376 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026981 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023453 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016450 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014798 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011209 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012666 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014341 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013359 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011977 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020363 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036133 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036712 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043154 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042846 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026263 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012507 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027101 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014278 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023446 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021376 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026981 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023453 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016450 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014447 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011857 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019507 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019255 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014446 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011413 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.010788 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016759 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014906 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012259 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014798 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014301 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024916 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023911 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030045 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027704 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019142 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010734 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192685
Printed all double excitations greater than 0.010719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0061 %
Double Excitation Contribution : 6.9939 %
||T1||/||T2|| : 3.6467
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 | | 0.536755 |
| 2 3 | 2 1 | 97 | | -0.364038 |
| 3 2 | 1 1 | 65 | | -0.536755 |
| 3 2 | 2 1 | 66 | | 0.364038 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010710 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010710 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010710 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010710 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012710 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014404 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019357 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035490 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036497 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042981 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.042892 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026245 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012571 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027148 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016786 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014929 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012293 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019357 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033198 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.033118 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037973 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.036875 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021716 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021908 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013453 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012073 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011696 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022982 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022812 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029077 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.027110 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.018751 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017956 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011128 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032070 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030778 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022896 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011310 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014519 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011914 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019357 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033198 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033118 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037973 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036875 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021716 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021908 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019368 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019112 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014334 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017956 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011128 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010626 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.010850 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032070 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.030778 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022896 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.011310 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.013988 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.022982 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.021105 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026614 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023322 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016344 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014744 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010626 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012710 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014404 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013453 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012073 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019357 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035490 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036497 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042981 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042892 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026245 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012571 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027148 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013988 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022982 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021105 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026614 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023322 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016344 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014519 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011914 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019368 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019112 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014334 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.010850 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016786 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014929 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012293 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014744 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011696 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022982 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022812 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029077 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027110 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192879
Printed all double excitations greater than 0.010578
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384471 10.461996
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.841512668959751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8214 %
Double Excitation Contribution : 7.1786 %
||T1||/||T2|| : 3.5959
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 | | 0.533733 |
| 2 3 | 2 1 | 97 | | -0.366235 |
| 3 2 | 1 1 | 65 | | 0.533734 |
| 3 2 | 2 1 | 66 | | -0.366235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012664 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014338 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020358 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036123 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036701 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043144 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042838 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026259 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012505 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027099 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016757 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014905 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012258 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019332 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033113 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.032984 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037798 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036650 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021581 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021761 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013358 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011976 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014299 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024911 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023905 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030039 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027700 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019139 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018262 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011319 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010734 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031872 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030601 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022771 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011247 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014444 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011855 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019332 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033113 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.032984 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037798 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036650 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021581 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021761 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019500 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019250 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014443 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018262 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011319 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011208 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.010782 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031872 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030601 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022771 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011247 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014273 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023439 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021371 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026974 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023448 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016447 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014796 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011208 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012664 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014338 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013358 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011976 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020358 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036123 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036701 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043144 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042838 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026259 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012505 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027099 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014273 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023439 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021371 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026974 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023448 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016447 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014444 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011855 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019500 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019250 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014443 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011414 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.010782 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016757 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014905 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012258 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014796 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014299 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024911 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023905 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030039 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027700 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019139 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010734 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.010717
*******************************************************************************
--------------------------
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= 0.455366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813224153 10.3763107513
2 0.3855746889 10.4920210003
3 0.4548487134 12.3770630981
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.844661539204026
@@ 4 2 -106.840409265668228
@@ 4 3 -106.771135241116028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6180 %
Double Excitation Contribution (+/-): 0.6044 % / 1.7775 %
||T1||/||T2|| : 6.4017
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 | | 0.530765 |
| 2 3 | 2 1 | 97 | | -0.384344 |
| 3 2 | 1 1 | 65 | | 0.530764 |
| 3 2 | 2 1 | 66 | | -0.384345 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006308 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007135 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009710 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017757 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018236 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021463 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021359 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013092 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006243 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013496 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008345 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007425 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008661 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009288 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015884 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012991 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016209 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015078 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018644 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015869 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018204 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008939 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010705 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009103 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010798 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006627 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006232 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012137 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012140 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015362 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014454 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009947 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009570 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014834 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016144 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013796 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015368 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009945 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011378 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006398 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007211 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008661 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015884 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016209 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018644 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018204 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010705 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010798 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009445 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010372 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009045 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010181 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006572 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007615 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009570 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014834 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016144 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013796 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015368 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009945 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011378 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010594 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006313 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010402 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008754 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013440 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010194 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012047 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006772 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008423 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006465 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007665 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006308 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007135 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006627 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009710 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017757 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018236 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021463 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021359 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013092 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006243 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013496 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009288 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010594 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010402 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013440 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012047 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008423 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006398 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007211 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009445 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010372 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009045 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010181 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006572 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007615 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008345 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007425 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007665 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006232 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012137 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012140 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015362 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014454 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009947 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012991 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006313 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015078 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008754 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015869 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010194 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008939 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006772 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009104 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.006173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4995 %
Double Excitation Contribution (+/-): 0.6392 % / 1.8613 %
||T1||/||T2|| : 6.2443
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 | | -0.547892 |
| 2 3 | 2 1 | 97 | | 0.373809 |
| 3 2 | 1 1 | 65 | | 0.547892 |
| 3 2 | 2 1 | 66 | | -0.373809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006534 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007376 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010608 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018816 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019106 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022415 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022194 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013597 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006468 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013984 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008639 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007681 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009026 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010008 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016528 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013809 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016848 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015986 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019321 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016764 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018837 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009422 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.011036 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009578 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011128 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006819 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007308 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012756 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012327 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015417 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014289 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009848 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009401 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015375 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016732 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014277 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015904 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010286 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011764 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006603 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007442 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009026 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016528 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016848 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019320 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018837 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011036 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011128 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009212 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010131 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008805 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009926 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006398 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007411 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009401 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015375 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016732 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014277 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015904 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010286 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011764 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010523 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006457 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010225 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008991 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013260 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010361 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011725 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006957 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008232 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006568 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007428 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006534 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007376 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006819 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010608 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018816 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019106 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022415 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022194 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013597 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006468 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013984 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010008 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010523 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010225 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013260 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011725 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008231 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006602 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007442 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009212 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010131 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008805 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009926 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006398 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007411 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008639 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007681 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007428 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007308 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012756 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012327 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015417 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014289 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009848 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013809 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006457 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015986 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008991 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016764 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010361 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009422 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006957 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009578 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.006325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2261 %
Double Excitation Contribution (+/-): 0.8411 % / 1.9328 %
||T1||/||T2|| : 5.9203
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 | | 0.364402 |
| 2 3 | 2 1 | 97 | | 0.424307 |
| 3 2 | 1 1 | 65 | | 0.363890 |
| 3 2 | 2 1 | 66 | | 0.423625 |
| 4 1 | 1 4 | 49 | | 0.511941 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 1 1 4 | 181 94 | (+) 18409 | 0.008355 |
| 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | -0.014862 |
| 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | -0.014840 |
| 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | -0.017084 |
| 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | 0.016367 |
| 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | 0.009479 |
| 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | -0.009400 |
| 3 1 1 2 | 1 1 4 1 | 94 125 | (+) 24398 | 0.008355 |
| 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | -0.014862 |
| 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | -0.014840 |
| 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | -0.017084 |
| 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | 0.016368 |
| 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | 0.009480 |
| 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | -0.009400 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.017970 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.018796 |
| 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | 0.013913 |
| 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | 0.009753 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.019249 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | 0.018981 |
| 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | 0.011096 |
| 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | -0.011174 |
| 4 1 1 1 | 10 56 1 2 | 10 112 | (-) 52412 | 0.007106 |
| 4 1 1 1 | 12 56 1 2 | 12 112 | (-) 52414 | -0.006947 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006926 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012821 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013216 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014918 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015371 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008687 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009420 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.017199 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011867 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010749 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011999 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013936 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012996 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011947 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013285 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006943 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007543 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008138 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013535 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014148 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016860 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016533 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010635 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010682 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010742 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012007 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009950 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011250 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007443 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008296 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011884 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012016 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013014 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013304 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.006952 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007554 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011675 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012229 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010770 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011789 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007439 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008829 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010699 |
| 3 1 2 1 | 2 55 1 2 | 66 111 | (-) 52342 | 0.007343 |
| 3 1 2 1 | 29 55 1 2 | 93 111 | (-) 52369 | 0.009330 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | -0.016634 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | -0.016655 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010726 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011990 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009936 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011235 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007433 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008284 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007862 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011764 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011983 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012483 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008858 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014595 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012146 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013893 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006898 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008854 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007142 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008549 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006936 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012839 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013235 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014939 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015392 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008699 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009433 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.017224 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007874 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011783 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012503 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014619 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013916 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008868 |
| 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | 0.006717 |
| 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | -0.007589 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.019249 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | 0.018981 |
| 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | 0.011096 |
| 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | -0.011174 |
| 2 1 3 1 | 10 55 1 2 | 105 111 | (-) 52381 | 0.007106 |
| 2 1 3 1 | 12 55 1 2 | 107 111 | (-) 52383 | -0.006947 |
| 2 1 3 1 | 29 55 1 2 | 124 111 | (-) 52400 | 0.009330 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | -0.016634 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | -0.016655 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011657 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012209 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010753 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011770 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007427 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008815 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.006877 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008563 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008150 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013559 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014170 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016888 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016560 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010653 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010763 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012004 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013957 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.006889 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011964 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012166 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006909 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.006662
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= 0.454849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381318 10.376193
2 0.385570 10.491902
3 0.454844 12.376926
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.771140282042694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6180 %
Double Excitation Contribution (+/-): 0.6044 % / 1.7775 %
||T1||/||T2|| : 6.4017
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 | | 0.530767 |
| 2 3 | 2 1 | 97 | | -0.384341 |
| 3 2 | 1 1 | 65 | | 0.530766 |
| 3 2 | 2 1 | 66 | | -0.384342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006308 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007135 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009710 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017757 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018236 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021463 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021359 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013092 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006243 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013496 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008345 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007425 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008661 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009288 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015884 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012991 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016209 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015078 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018644 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015869 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018204 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008940 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010705 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009104 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010798 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006627 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006232 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012137 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012140 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015362 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014454 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009947 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009570 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014834 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016144 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013796 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015368 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009945 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011378 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006398 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007211 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008661 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015884 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016209 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018644 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018204 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010705 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010798 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009445 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010372 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009045 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010181 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006572 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007615 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009570 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014834 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016144 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013796 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015368 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009945 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011378 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010594 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006313 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010402 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008754 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013440 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010194 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012047 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006772 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008423 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006465 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007665 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006308 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007135 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006627 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009710 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017758 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018236 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021463 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021359 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013092 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006243 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013496 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009288 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010594 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010402 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013440 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012047 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008423 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006398 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007211 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009445 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010372 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009045 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010181 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006572 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007615 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008345 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007425 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007665 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006232 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012137 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012140 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015362 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014454 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009947 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012992 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006313 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015078 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008754 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015869 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010194 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008940 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006772 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009104 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.006173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4995 %
Double Excitation Contribution (+/-): 0.6392 % / 1.8613 %
||T1||/||T2|| : 6.2443
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 | | -0.547892 |
| 2 3 | 2 1 | 97 | | 0.373809 |
| 3 2 | 1 1 | 65 | | 0.547892 |
| 3 2 | 2 1 | 66 | | -0.373809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006534 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007376 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010608 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018816 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019106 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022415 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022194 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013597 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006468 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013984 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008639 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007681 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009026 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010008 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016528 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013809 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016848 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015986 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019321 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016764 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018837 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009422 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.011036 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009578 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011128 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006819 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007308 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012756 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012327 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015417 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014289 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009848 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009401 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015375 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016732 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014277 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015904 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010286 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011764 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006603 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007442 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009026 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016528 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016848 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019320 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018837 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011036 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011128 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009212 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010131 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008805 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009926 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006398 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007411 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009401 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015375 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016732 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014277 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015904 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010286 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011764 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010523 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006457 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010225 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008991 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013260 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010361 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011725 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006957 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008232 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006568 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007428 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006534 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007376 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006819 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010608 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018816 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019106 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022415 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022194 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013597 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006468 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013984 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010008 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010523 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010225 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013260 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011725 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008231 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006602 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007442 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009212 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010131 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008805 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009926 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006398 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007411 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008639 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007681 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007428 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007308 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012756 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012327 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015417 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014289 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009848 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013809 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006457 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015986 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008991 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016764 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010361 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009422 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006957 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009578 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.006325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2261 %
Double Excitation Contribution (+/-): 0.8411 % / 1.9328 %
||T1||/||T2|| : 5.9203
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 | | 0.364398 |
| 2 3 | 2 1 | 97 | | 0.424310 |
| 3 2 | 1 1 | 65 | | 0.363886 |
| 3 2 | 2 1 | 66 | | 0.423628 |
| 4 1 | 1 4 | 49 | | 0.511941 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 1 1 4 | 181 94 | (+) 18409 | 0.008355 |
| 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | -0.014862 |
| 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | -0.014840 |
| 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | -0.017084 |
| 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | 0.016367 |
| 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | 0.009479 |
| 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | -0.009400 |
| 3 1 1 2 | 1 1 4 1 | 94 125 | (+) 24398 | 0.008355 |
| 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | -0.014862 |
| 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | -0.014840 |
| 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | -0.017084 |
| 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | 0.016368 |
| 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | 0.009480 |
| 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | -0.009400 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.017970 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.018796 |
| 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | 0.013913 |
| 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | 0.009753 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.019249 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | 0.018981 |
| 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | 0.011096 |
| 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | -0.011174 |
| 4 1 1 1 | 10 56 1 2 | 10 112 | (-) 52412 | 0.007106 |
| 4 1 1 1 | 12 56 1 2 | 12 112 | (-) 52414 | -0.006947 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006926 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012821 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013216 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014918 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015370 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008687 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009420 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.017199 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011867 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010749 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011999 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013936 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012996 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011947 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013285 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006943 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007543 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008138 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013535 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014148 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016860 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016533 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010636 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010682 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010742 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012007 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009950 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011250 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007443 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008296 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011884 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012016 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013014 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013304 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.006952 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007554 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011675 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012229 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010770 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011789 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007439 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008829 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010699 |
| 3 1 2 1 | 2 55 1 2 | 66 111 | (-) 52342 | 0.007343 |
| 3 1 2 1 | 29 55 1 2 | 93 111 | (-) 52369 | 0.009330 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | -0.016634 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | -0.016655 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010726 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011990 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009936 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011235 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007432 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008284 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007862 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011764 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011983 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012483 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008858 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014596 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012146 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013893 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006898 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008854 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007142 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008549 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006936 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012839 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013235 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014939 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015392 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008699 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009433 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.017224 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007874 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011783 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012503 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014619 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013916 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008868 |
| 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | 0.006717 |
| 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | -0.007589 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.019249 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | 0.018981 |
| 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | 0.011096 |
| 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | -0.011174 |
| 2 1 3 1 | 10 55 1 2 | 105 111 | (-) 52381 | 0.007106 |
| 2 1 3 1 | 12 55 1 2 | 107 111 | (-) 52383 | -0.006947 |
| 2 1 3 1 | 29 55 1 2 | 124 111 | (-) 52400 | 0.009330 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | -0.016634 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | -0.016655 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011657 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012210 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010753 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011770 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007427 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008815 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.006877 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008563 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008150 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013559 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014171 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016888 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016560 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010653 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010763 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012004 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013956 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.006889 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011964 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012166 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006909 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.006662
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= 0.385570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381265 10.374757
2 0.385539 10.491063
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.840444486542211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6666 %
Double Excitation Contribution (+/-): 0.5902 % / 1.7432 %
||T1||/||T2|| : 6.4696
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 | | 0.530973 |
| 2 3 | 2 1 | 97 | | -0.384387 |
| 3 2 | 1 1 | 65 | | 0.530973 |
| 3 2 | 2 1 | 66 | | -0.384388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006278 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007119 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009508 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017455 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017976 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021206 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021199 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013002 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006219 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013459 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008334 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007424 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008433 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009069 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015549 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012729 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015925 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014815 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018364 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015689 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018033 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008845 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010610 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009064 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010760 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006616 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011948 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011983 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015203 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014357 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009887 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009544 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014480 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015806 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013614 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015191 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009874 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011309 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006374 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007188 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008433 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015549 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015926 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018364 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018033 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010610 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010760 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009241 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010177 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008938 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010078 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006530 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007573 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009544 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014480 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015806 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013614 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015191 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009874 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011309 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010395 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006197 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010238 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008625 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013274 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010087 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011949 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006710 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008360 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006438 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007641 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006278 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007119 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006616 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009508 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017455 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017976 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021206 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021199 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013002 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006219 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013459 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009069 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010395 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010238 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013274 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011949 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008360 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006374 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007188 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009241 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010177 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008938 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010078 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006530 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007573 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008334 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007424 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007641 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011948 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011983 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015203 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014357 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009887 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012729 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006197 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014815 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008625 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015689 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010086 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008845 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006710 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009064 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.006110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.6240 % / 1.8258 %
||T1||/||T2|| : 6.3104
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 | | -0.548144 |
| 2 3 | 2 1 | 97 | | 0.373814 |
| 3 2 | 1 1 | 65 | | 0.548143 |
| 3 2 | 2 1 | 66 | | -0.373813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006502 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007358 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010422 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018517 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018840 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022154 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022028 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013506 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006443 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013947 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008629 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007682 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006313 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008794 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009777 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016185 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013533 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016553 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015712 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019033 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016577 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018658 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009324 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010939 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009538 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011089 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006808 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007214 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012590 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012177 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015262 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014191 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009788 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009375 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015006 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016376 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014085 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015717 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010213 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011692 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006577 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007417 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008794 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016185 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016553 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019033 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018658 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010939 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011089 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009007 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009933 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008696 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009820 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006355 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007368 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009375 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015005 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016376 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014085 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015717 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010213 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011692 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010332 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006338 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010064 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008861 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013098 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010254 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011626 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006894 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008167 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006540 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007402 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006502 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007358 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006808 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010422 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018517 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018840 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022154 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022028 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013506 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006443 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013947 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009777 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010332 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010064 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013098 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011626 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008167 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006577 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007417 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009007 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009933 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008696 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009820 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006355 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007368 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008629 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007682 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006313 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007402 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007214 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012590 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012177 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015262 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014191 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009788 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013533 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006338 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015712 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008861 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016577 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010254 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009324 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006894 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009538 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.006261
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381275 10.375010
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.844709332003532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6696 %
Double Excitation Contribution (+/-): 0.5893 % / 1.7411 %
||T1||/||T2|| : 6.4739
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 | | 0.530969 |
| 2 3 | 2 1 | 97 | | -0.384402 |
| 3 2 | 1 1 | 65 | | 0.530969 |
| 3 2 | 2 1 | 66 | | -0.384403 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006274 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007115 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009494 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017436 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017959 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021190 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021187 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012997 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006216 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013456 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008333 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007423 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008421 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009057 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015530 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012714 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015907 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014801 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018348 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015678 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018022 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008840 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010606 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009061 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010758 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006615 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011938 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011975 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015194 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014351 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009883 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009542 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014463 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015786 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013602 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015179 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009868 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011302 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006371 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007184 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008421 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015530 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015907 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018348 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018022 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010606 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010758 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009233 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010168 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008932 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010071 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006525 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007569 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009542 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014463 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015786 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013602 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015179 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009868 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011302 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010385 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006190 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010230 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008616 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013264 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010080 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011942 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006706 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008356 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006435 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007638 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006274 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007115 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006615 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009494 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017437 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017959 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021190 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021187 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012997 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006216 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013456 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009057 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010385 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010230 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013264 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011942 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008356 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006371 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007184 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009233 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010168 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008932 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010071 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006525 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007569 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008333 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007423 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007638 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011938 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011975 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015194 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014351 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009883 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012714 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006190 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014801 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008616 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015678 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010080 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008840 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006706 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009061 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.006106
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8440028645
Total MP2 energy: -107.2141569140
Total CC2 energy: -107.2174364085
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2417087 | 6.57723 | 53048.924 | 92.78 |
| ^1A1 | 2 | 0.3215576 | 8.75003 | 70573.727 | 92.61 |
| ^1A1 | 3 | 0.3497396 | 9.51690 | 76758.962 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2408689 | 6.55438 | 52864.620 | 97.19 |
| ^3A1 | 2 | 0.3193039 | 8.68870 | 70079.096 | 97.11 |
| ^3A1 | 3 | 0.3490792 | 9.49893 | 76614.020 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2876545 | 7.82748 | 63132.855 | 93.13 |
| ^1B1 | 2 | 0.3133956 | 8.52793 | 68782.389 | 92.71 |
| ^1B1 | 3 | 0.3671641 | 9.99104 | 80583.195 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2864141 | 7.79372 | 62860.628 | 97.60 |
| ^3B1 | 2 | 0.3123458 | 8.49936 | 68551.968 | 97.16 |
| ^3B1 | 3 | 0.3655194 | 9.94629 | 80222.236 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2876545 | 7.82748 | 63132.855 | 93.13 |
| ^1B2 | 2 | 0.3133956 | 8.52793 | 68782.389 | 92.71 |
| ^1B2 | 3 | 0.3671641 | 9.99104 | 80583.195 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2864141 | 7.79372 | 62860.628 | 97.60 |
| ^3B2 | 2 | 0.3123458 | 8.49936 | 68551.968 | 97.16 |
| ^3B2 | 3 | 0.3655194 | 9.94629 | 80222.236 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3576575 | 9.73236 | 78496.745 | 93.13 |
| ^1A2 | 2 | 0.3588650 | 9.76521 | 78761.753 | 93.31 |
| ^1A2 | 3 | 0.4178790 | 11.37107 | 91713.845 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3556584 | 9.67796 | 78057.985 | 97.61 |
| ^3A2 | 2 | 0.3585924 | 9.75780 | 78701.934 | 97.49 |
| ^3A2 | 3 | 0.4181224 | 11.37769 | 91767.265 | 96.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9757277237
2 ^1A1 -106.8958788462
3 ^1A1 -106.8676968405
1 ^3A1 -106.9765674730
2 ^3A1 -106.8981325480
3 ^3A1 -106.8683572451
1 ^1B1 -106.9297819530
2 ^1B1 -106.9040407825
3 ^1B1 -106.8502723512
1 ^3B1 -106.9310223120
2 ^3B1 -106.9050906578
3 ^3B1 -106.8519170053
1 ^1B2 -106.9297819530
2 ^1B2 -106.9040407825
3 ^1B2 -106.8502723512
1 ^3B2 -106.9310223120
2 ^3B2 -106.9050906578
3 ^3B2 -106.8519170053
1 ^1A2 -106.8597789170
2 ^1A2 -106.8585714519
3 ^1A2 -106.7995573796
1 ^3A2 -106.8617780545
2 ^3A2 -106.8588440069
3 ^3A2 -106.7993139784
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.2174364085
Total CCSD energy: -107.2161256168
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2791357 | 7.59567 | 61263.202 | 95.55 |
| ^1A1 | 2 | 0.3619881 | 9.85020 | 79447.201 | 95.62 |
| ^1A1 | 3 | 0.3975057 | 10.81668 | 87242.412 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2765414 | 7.52508 | 60693.830 | 98.42 |
| ^3A1 | 2 | 0.3573237 | 9.72327 | 78423.485 | 98.47 |
| ^3A1 | 3 | 0.3740788 | 10.17920 | 82100.803 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3151711 | 8.57624 | 69172.063 | 95.47 |
| ^1B1 | 2 | 0.3507638 | 9.54477 | 76983.749 | 95.63 |
| ^1B1 | 3 | 0.3971223 | 10.80625 | 87158.270 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3114035 | 8.47372 | 68345.163 | 98.55 |
| ^3B1 | 2 | 0.3485402 | 9.48426 | 76495.741 | 98.48 |
| ^3B1 | 3 | 0.3944434 | 10.73335 | 86570.322 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3151711 | 8.57624 | 69172.063 | 95.47 |
| ^1B2 | 2 | 0.3507638 | 9.54477 | 76983.749 | 95.63 |
| ^1B2 | 3 | 0.3971223 | 10.80625 | 87158.270 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3114035 | 8.47372 | 68345.163 | 98.55 |
| ^3B2 | 2 | 0.3485402 | 9.48426 | 76495.741 | 98.48 |
| ^3B2 | 3 | 0.3944434 | 10.73335 | 86570.322 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3846776 | 10.46761 | 84426.973 | 95.53 |
| ^1A2 | 2 | 0.3860644 | 10.50535 | 84731.343 | 95.74 |
| ^1A2 | 3 | 0.4571122 | 12.43865 | 100324.521 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3808006 | 10.36211 | 83576.062 | 98.63 |
| ^3A2 | 2 | 0.3855558 | 10.49151 | 84619.724 | 98.56 |
| ^3A2 | 3 | 0.4553657 | 12.39113 | 99941.221 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9369899251
2 ^1A1 -106.8541375317
3 ^1A1 -106.8186199379
1 ^3A1 -106.9395841771
2 ^3A1 -106.8588019226
3 ^3A1 -106.8420468293
1 ^1B1 -106.9009545027
2 ^1B1 -106.8653618426
3 ^1B1 -106.8190033159
1 ^3B1 -106.9047221378
2 ^3B1 -106.8675853716
3 ^3B1 -106.8216822037
1 ^1B2 -106.9009545027
2 ^1B2 -106.8653618426
3 ^1B2 -106.8190033159
1 ^3B2 -106.9047221378
2 ^3B2 -106.8675853716
3 ^3B2 -106.8216822037
1 ^1A2 -106.8314480196
2 ^1A2 -106.8300612096
3 ^1A2 -106.7590134608
1 ^3A2 -106.8353250560
2 ^3A2 -106.8305697818
3 ^3A2 -106.7607599049
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.2161256168
Total CC3 energy: -107.2259839545
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2756851 | 7.50177 | 60505.875 | 92.08 |
| ^1A1 | 2 | 0.3592428 | 9.77550 | 78844.690 | 92.16 |
| ^1A1 | 3 | 0.3944298 | 10.73298 | 86567.333 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2737621 | 7.44945 | 60083.831 | 96.97 |
| ^3A1 | 2 | 0.3555276 | 9.67440 | 78029.284 | 97.05 |
| ^3A1 | 3 | 0.3753625 | 10.21413 | 82382.548 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3139910 | 8.54413 | 68913.066 | 92.55 |
| ^1B1 | 2 | 0.3484663 | 9.48225 | 76479.515 | 92.32 |
| ^1B1 | 3 | 0.3966713 | 10.79398 | 87059.289 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3112641 | 8.46993 | 68314.569 | 97.47 |
| ^3B1 | 2 | 0.3466865 | 9.43382 | 76088.894 | 97.17 |
| ^3B1 | 3 | 0.3943511 | 10.73084 | 86550.067 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3139910 | 8.54413 | 68913.066 | 92.55 |
| ^1B2 | 2 | 0.3484663 | 9.48225 | 76479.515 | 92.32 |
| ^1B2 | 3 | 0.3966713 | 10.79398 | 87059.289 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3112641 | 8.46993 | 68314.569 | 97.47 |
| ^3B2 | 2 | 0.3466865 | 9.43382 | 76088.894 | 97.17 |
| ^3B2 | 3 | 0.3943511 | 10.73084 | 86550.067 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3844713 | 10.46200 | 84381.693 | 92.82 |
| ^1A2 | 2 | 0.3858994 | 10.50086 | 84695.136 | 93.01 |
| ^1A2 | 3 | 0.4555589 | 12.39639 | 99983.620 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3812746 | 10.37501 | 83680.106 | 97.67 |
| ^3A2 | 2 | 0.3855395 | 10.49106 | 84616.132 | 97.55 |
| ^3A2 | 3 | 0.4548437 | 12.37693 | 99826.646 | 97.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9502989024
2 ^1A1 -106.8667411084
3 ^1A1 -106.8315541618
1 ^3A1 -106.9522218749
2 ^3A1 -106.8704563730
3 ^3A1 -106.8506214426
1 ^1B1 -106.9119929176
2 ^1B1 -106.8775176397
3 ^1B1 -106.8293126453
1 ^3B1 -106.9147198709
2 ^3B1 -106.8792974424
3 ^3B1 -106.8316328312
1 ^1B2 -106.9119929176
2 ^1B2 -106.8775176397
3 ^1B2 -106.8293126453
1 ^3B2 -106.9147198709
2 ^3B2 -106.8792974424
3 ^3B2 -106.8316328312
1 ^1A2 -106.8415126690
2 ^1A2 -106.8400845191
3 ^1A2 -106.7704250581
1 ^3A2 -106.8447093320
2 ^3A2 -106.8404444865
3 ^3A2 -106.7711402820
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 52962.772 13295.039
Date and time (Linux) : Thu Jan 23 11:13:16 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 42 minutes 50 seconds
Total wall time used in DALTON: 3 hours 41 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 11:13:16 2020
Host name : nazare066.cluster
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