loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

15635 lines
918 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:03:35 2020
Host name : nazare077.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.51242410 Isotope 1
3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.179675 0.000000 1.000000 0.000000
IC 5.179675 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 97569.64 MHz ( 3.254573 cm-1)
@ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638
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 4.13 seconds
Total CPU time used in HERMIT: 4.42 seconds
Total wall time used in HERMIT: 1.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383668 -2.703704 -1.484247 -0.632788 -0.179869
-0.104924
Huckel EWMO eigenvalues for symmetry : 2
-0.742387 -0.117613
Huckel EWMO eigenvalues for symmetry : 3
-0.742387 -0.117613
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:36 2020
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.14 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -106.491781289 2.37D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.958685
@ MULPOP Li 0.86; F -0.86;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.671890018 7.12D-01 -1.80D-01 4 1 1 0
Virial theorem: -V/T = 1.991518
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.695508801 2.56D-01 -2.36D-02 4 1 1 0
Virial theorem: -V/T = 1.980090
@ MULPOP Li 0.59; F -0.59;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.700274763 6.16D-02 -4.77D-03 4 1 1 0
Virial theorem: -V/T = 1.983942
@ MULPOP Li 0.55; F -0.55;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.701045887 1.65D-02 -7.71D-04 4 1 1 0
Virial theorem: -V/T = 1.983705
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 6 -106.701118604 3.53D-03 -7.27D-05 4 1 1 0
Virial theorem: -V/T = 1.983739
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 7 -106.701121526 6.83D-04 -2.92D-06 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 8 -106.701121593 1.15D-04 -6.77D-08 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 9 -106.701121596 2.19D-05 -2.19D-09 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 10 -106.701121596 4.02D-06 -7.06D-11 4 1 1 0
Virial theorem: -V/T = 1.983752
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 11 -106.701121596 6.27D-07 -1.99D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.701121595703 6.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12906537 -2.44492425 -1.39805909 -0.51423767 0.00709360
0.04516612 0.06761427 0.13772294 0.17451153 0.19092820
0.21164959 0.34915331 0.43886240 0.44647529 0.47404618
0.50771873 0.57865782 0.74279164 0.88858144 0.99749242
1.01170820 1.02564595 1.20882989 1.26855860
2 B1 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996
0.46284547 0.50150128 0.56638539 0.71216772 0.97039726
1.15198863 1.26487827 1.37573585 1.37678898 1.44430094
1.62789286 2.00817161 2.64207411 3.33921546 4.23846532
4.81442474
3 B2 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996
0.46284547 0.50150128 0.56638539 0.71216772 0.97039726
1.15198863 1.26487827 1.37573585 1.37678898 1.44430094
1.62789286 2.00817161 2.64207411 3.33921546 4.23846532
4.81442474
4 A2 0.17451153 0.47404618 0.50771873 1.01170820 1.20882989
1.26855860 1.33263981 1.99961049 2.48473704 4.86818863
6.02493160 12.02404596 12.05636807 15.24349615 15.55917933
31.93457615
E(LUMO) : 0.00709360 au (symmetry 1)
- E(HOMO) : -0.51423767 au (symmetry 1)
------------------------------------------
gap : 0.52133127 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.441 0.894
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.701121595703
@ Nuclear repulsion: 14.210526315789
@ Electronic energy: -120.911647911492
@ Final gradient norm: 0.000000626657
Date and time (Linux) : Wed Jan 22 21:03:37 2020
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0002 0.9680 0.1891 -0.0425 -0.0081 0.0268 -0.0460
2 Li :s 0.0004 0.0528 -0.2018 0.3307 -0.1025 0.0567 0.0619
3 Li :s 0.0012 -0.0036 -0.0500 -0.1365 -12.9396 12.4092 -37.7068
4 Li :s 0.0022 -0.0678 -0.0126 0.1057 22.3501 -27.6464 63.9676
5 Li :s -0.0001 0.0026 0.0003 -0.0048 -3.1334 3.0170 -6.1314
6 Li :pz 0.0001 0.0181 -0.0962 0.2038 0.0160 0.0075 -0.0235
7 Li :pz 0.0017 -0.1720 0.1567 -0.1437 -0.3659 -3.1041 -1.5827
8 Li :pz 0.0001 -0.0055 0.0035 -0.0321 -0.1160 -1.1731 -1.1429
9 Li :pz -0.0000 0.0010 -0.0007 0.0042 0.5127 1.4003 0.7239
10 Li :dxx -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870
11 Li :dyy -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870
12 Li :dzz 0.0001 -0.0076 -0.0052 0.0056 -0.0485 -0.4512 -0.1645
13 Li :dxx -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183
14 Li :dyy -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183
15 Li :dzz -0.0003 0.0099 0.0050 0.0491 0.0697 1.2506 0.2354
16 Li :dxx -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760
17 Li :dyy -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760
18 Li :dzz -0.0003 0.0099 0.0005 -0.0318 -2.4567 3.0116 -6.9855
19 Li :fxxz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723
20 Li :fyyz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723
21 Li :fzzz -0.0001 0.0098 -0.0149 0.0146 0.0007 0.0436 0.0019
22 Li :fxxz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860
23 Li :fyyz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860
24 Li :fzzz -0.0001 0.0135 -0.0131 0.0116 0.0539 0.3490 0.1993
25 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124
26 Li :g500 0.0000 0.0003 0.0006 -0.0038 0.0141 0.0027 0.0248
27 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182
28 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124
29 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182
30 Li :g500 0.0000 -0.0011 -0.0000 -0.0046 -0.0131 -0.0958 -0.0395
31 F :s 1.0018 -0.0042 0.0082 0.0014 -0.0005 0.0014 -0.0003
32 F :s 0.0083 0.1972 -0.9330 0.0227 0.0205 -0.0254 -0.0315
33 F :s 0.0004 -0.0071 0.0080 -0.0307 0.0054 -0.0176 -0.0019
34 F :s -0.0027 -0.0052 -0.0057 0.0017 0.0028 -0.0258 -0.0245
35 F :s -0.0050 0.0456 -0.0260 0.0543 0.3209 2.5435 1.3776
36 F :pz 0.0002 -0.1176 0.0066 -0.9871 0.0298 -0.0456 -0.0372
37 F :pz -0.0006 -0.0079 0.0057 -0.0317 0.0016 0.0848 0.0176
38 F :pz 0.0001 0.0300 -0.0037 0.1362 -0.0124 -0.3667 -0.0830
39 F :pz 0.0003 0.0075 0.0075 -0.0652 -0.0695 -0.5510 -0.3409
46 F :dxx 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049
47 F :dyy 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049
48 F :dzz 0.0001 0.0010 -0.0047 -0.0163 0.0052 0.0060 -0.0016
52 F :fxxz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047
53 F :fyyz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047
54 F :fzzz 0.0000 -0.0043 0.0031 -0.0174 0.0003 0.0283 0.0046
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0300 -0.0000 0.0582 0.0032 0.0549 -0.1048 -0.2197
2 Li :s 0.0575 -0.0000 0.2337 0.1486 -0.0121 -0.3909 -0.3182
3 Li :s 22.5991 -0.0000 56.7823 28.7231 33.8170 65.6751 1.5543
4 Li :s -51.9777 -0.0000 -95.7985 -37.1104 -87.4116 -92.5522 17.7039
5 Li :s 3.6421 -0.0000 6.1398 2.3421 4.2008 4.4912 -0.7165
6 Li :pz -0.0066 -0.0000 -0.0465 -0.0267 0.0359 0.0630 0.0104
7 Li :pz -6.9006 -0.0000 0.5354 6.8470 -15.8733 11.8877 10.2580
8 Li :pz -2.5883 -0.0000 0.1974 2.7878 -2.8922 1.9127 0.4818
9 Li :pz 1.0900 -0.0000 -0.0747 -0.8960 0.7253 -0.4627 -0.0785
10 Li :dxx -0.0519 0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593
11 Li :dyy -0.0519 -0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593
12 Li :dzz -0.6077 -0.0000 -0.2630 1.3710 -1.3753 1.4527 1.6791
13 Li :dxx 1.7873 -1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500
14 Li :dyy 1.7873 1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500
15 Li :dzz 1.1542 0.0000 1.3939 -3.9996 2.3956 -3.4286 -5.3188
16 Li :dxx 5.8486 0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087
17 Li :dyy 5.8486 -0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087
18 Li :dzz 6.5886 0.0000 10.5354 5.0358 11.5344 11.2123 -1.8881
19 Li :fxxz 0.3394 0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271
20 Li :fyyz 0.3394 -0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271
21 Li :fzzz 0.1080 0.0000 0.0117 -0.0702 0.2199 -0.0547 0.0544
22 Li :fxxz 0.7551 -0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568
23 Li :fyyz 0.7551 0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568
24 Li :fzzz 0.7503 0.0000 -0.0558 -0.9511 1.6966 -1.2239 -0.4346
25 Li :g500 -0.0474 0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675
26 Li :g500 -0.0948 0.0000 0.1003 -0.1449 -0.0824 0.2906 -0.1349
27 Li :g500 -0.1107 0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331
28 Li :g500 -0.0474 -0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675
29 Li :g500 -0.1107 -0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331
30 Li :g500 -0.0888 -0.0000 -0.0730 0.3260 -0.2122 0.3358 0.5533
31 F :s 0.0099 -0.0000 -0.0055 0.0082 0.0216 -0.0144 -0.0386
32 F :s 0.1129 -0.0000 -0.0269 -0.0478 -0.0655 0.0320 -0.1607
33 F :s -0.1137 -0.0000 0.0791 -0.1089 -0.2822 0.2181 0.5698
34 F :s -0.1361 -0.0000 0.1951 -0.2610 -0.5560 0.7435 2.2297
35 F :s 6.2516 0.0000 -1.4482 -4.6434 14.8780 -12.1295 -16.6886
36 F :pz -0.0153 0.0000 0.0517 -0.0988 -0.0766 -0.0295 -0.0510
37 F :pz 0.2133 -0.0000 0.0244 -0.1683 0.4339 -0.1367 0.1294
38 F :pz -0.9030 0.0000 -0.1065 0.7651 -1.8340 0.6085 -0.4664
39 F :pz -1.1922 -0.0000 0.1851 1.2691 -2.8734 2.3440 1.8754
40 F :dxx -0.0030 0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145
41 F :dyy -0.0030 -0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145
42 F :dzz -0.0039 -0.0000 0.0013 -0.0035 -0.0106 0.0076 0.0144
43 F :dxx -0.0097 0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422
44 F :dyy -0.0097 -0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422
45 F :dzz -0.0057 -0.0000 0.0056 -0.0083 -0.0142 0.0163 0.0451
46 F :dxx -0.1276 -0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793
47 F :dyy -0.1276 0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793
48 F :dzz -0.0493 -0.0000 0.0902 -0.1612 -0.1785 0.2410 0.7925
52 F :fxxz 0.0714 -0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373
53 F :fyyz 0.0714 0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373
54 F :fzzz 0.0708 -0.0000 0.0107 -0.0553 0.1448 -0.0415 0.0397
56 F :g500 -0.0017 -0.0000 0.0017 -0.0021 -0.0042 0.0037 0.0112
57 F :g500 -0.0026 0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103
59 F :g500 -0.0026 -0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 -0.0000
2 Li :px 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 0.0000
3 Li :px -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 0.0000
4 Li :px 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000
5 Li :dxz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000
6 Li :dxz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 0.0000
7 Li :dxz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000
8 Li :fxxx -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847
9 Li :fxyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540
10 Li :fxzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 -0.0000
11 Li :fxxx -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647
12 Li :fxyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942
13 Li :fxzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000
14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058
15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173
16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000
17 F :px -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000
18 F :px 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 -0.0000
19 F :px 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000
20 F :px -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 -0.0000
23 F :dxz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 0.0000
27 F :fxxx -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018
28 F :fxyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054
29 F :fxzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0879 0.3072 0.0165 0.0791
2 Li :px -1.6934 2.5727 -7.6361 -5.4082
3 Li :px 1.2509 1.9184 0.1233 0.1887
4 Li :px -0.3432 -0.5100 -0.0390 -0.0520
5 Li :dxz 1.8433 -0.6796 -2.3748 1.4108
6 Li :dxz -8.6746 4.7307 3.3912 -9.9492
7 Li :dxz 1.4662 -0.6069 -0.7069 0.9884
8 Li :fxxx 0.0169 0.1018 0.2075 0.3734
9 Li :fxyy 0.0169 0.1018 0.2075 0.3734
10 Li :fxzz 0.2011 0.2876 -0.4263 -0.7529
11 Li :fxxx -0.0052 -0.6640 0.6066 0.2857
12 Li :fxyy -0.0052 -0.6640 0.6066 0.2857
13 Li :fxzz -0.7306 -0.1950 -0.4631 0.1469
14 Li :g500 0.5970 -0.3195 -0.6406 0.7504
15 Li :g500 0.5970 -0.3195 -0.6406 0.7504
16 Li :g500 0.5881 -0.2347 -0.8182 0.7192
17 F :px 0.2589 -0.2450 -0.0977 -0.3349
18 F :px 0.3815 -0.0242 0.4550 0.2008
19 F :px -1.6399 0.1036 -2.0210 -1.0343
20 F :px 1.8169 -2.3443 7.8192 4.8139
21 F :dxz -0.0015 -0.0058 0.0094 0.0102
22 F :dxz -0.0043 0.0003 -0.0053 -0.0368
23 F :dxz -0.0045 0.0801 -0.1968 -0.4084
27 F :fxxx 0.1635 -0.0164 0.2056 0.1143
28 F :fxyy 0.1635 -0.0164 0.2056 0.1143
29 F :fxzz 0.1663 -0.0102 0.2046 0.1300
30 F :g500 -0.0004 -0.0036 0.0074 0.0110
31 F :g500 -0.0004 -0.0036 0.0074 0.0110
32 F :g500 -0.0004 -0.0038 0.0072 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 0.0000
2 Li :py 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 0.0000
3 Li :py -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 0.0000
4 Li :py 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000
5 Li :dyz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000
6 Li :dyz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 0.0000
7 Li :dyz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000
8 Li :fxxy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540
9 Li :fyyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847
10 Li :fyzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 0.0000
11 Li :fxxy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942
12 Li :fyyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647
13 Li :fyzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000
14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173
15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058
16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000
17 F :py -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000
18 F :py 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 -0.0000
19 F :py 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000
20 F :py -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 -0.0000
23 F :dyz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 0.0000
27 F :fxxy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054
28 F :fyyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018
29 F :fyzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0879 0.3072 0.0165 0.0791
2 Li :py -1.6934 2.5727 -7.6361 -5.4082
3 Li :py 1.2509 1.9184 0.1233 0.1887
4 Li :py -0.3432 -0.5100 -0.0390 -0.0520
5 Li :dyz 1.8433 -0.6796 -2.3748 1.4108
6 Li :dyz -8.6746 4.7307 3.3912 -9.9492
7 Li :dyz 1.4662 -0.6069 -0.7069 0.9884
8 Li :fxxy 0.0169 0.1018 0.2075 0.3734
9 Li :fyyy 0.0169 0.1018 0.2075 0.3734
10 Li :fyzz 0.2011 0.2876 -0.4263 -0.7529
11 Li :fxxy -0.0052 -0.6640 0.6066 0.2857
12 Li :fyyy -0.0052 -0.6640 0.6066 0.2857
13 Li :fyzz -0.7306 -0.1950 -0.4631 0.1469
14 Li :g500 0.5970 -0.3195 -0.6406 0.7504
15 Li :g500 0.5970 -0.3195 -0.6406 0.7504
16 Li :g500 0.5881 -0.2347 -0.8182 0.7192
17 F :py 0.2589 -0.2450 -0.0977 -0.3349
18 F :py 0.3815 -0.0242 0.4550 0.2008
19 F :py -1.6399 0.1036 -2.0210 -1.0343
20 F :py 1.8169 -2.3443 7.8192 4.8139
21 F :dyz -0.0015 -0.0058 0.0094 0.0102
22 F :dyz -0.0043 0.0003 -0.0053 -0.0368
23 F :dyz -0.0045 0.0801 -0.1968 -0.4084
27 F :fxxy 0.1635 -0.0164 0.2056 0.1143
28 F :fyyy 0.1635 -0.0164 0.2056 0.1143
29 F :fyzz 0.1663 -0.0102 0.2046 0.1300
30 F :g500 -0.0004 -0.0036 0.0074 0.0110
31 F :g500 -0.0004 -0.0036 0.0074 0.0110
32 F :g500 -0.0004 -0.0038 0.0072 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8414 1.6971 0.8545 -3.0678 0.0537 -0.0000 0.0692
2 Li :dxy 3.7763 -7.8831 -3.8352 11.4709 -0.7723 0.0000 0.0414
3 Li :dxy -1.8426 1.6361 0.7528 -1.4283 0.0914 -0.0000 -0.0044
4 Li :fxyz -0.0248 -0.2065 0.4366 0.0334 -0.5373 -0.0000 1.5936
5 Li :fxyz 0.0644 0.6134 -1.1677 -0.0013 0.2411 0.0000 -1.0212
6 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 -0.2887 0.0138
7 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 0.2887 0.0138
8 Li :g500 -0.2886 0.5753 0.3349 -1.1103 -0.6355 -0.0000 -0.1404
9 F :dxy -0.0005 -0.0018 0.0003 -0.0041 -0.0153 -0.0000 0.0096
10 F :dxy -0.0005 0.0023 -0.0138 -0.0069 0.0215 -0.0000 0.0020
11 F :dxy 0.0009 0.0264 -0.1005 -0.0142 0.3161 0.0000 -0.0518
13 F :fxyz 0.0006 -0.0090 0.0160 0.0108 -0.0279 0.0000 0.0292
14 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 0.0002 0.0040
15 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 -0.0002 0.0040
16 F :g500 -0.0003 -0.0011 0.0019 -0.0018 -0.0118 0.0000 0.0037
Orbital 8 9 10
1 Li :dxy 0.8808 -0.7321 0.1478
2 Li :dxy -9.8692 -0.4352 1.5480
3 Li :dxy 0.9512 0.0439 -0.1367
4 Li :fxyz 0.1646 -1.2106 0.2899
5 Li :fxyz -0.0620 0.3926 -0.2006
6 Li :g500 1.0834 0.1180 -0.1822
7 Li :g500 1.0834 0.1180 -0.1822
8 Li :g500 1.1398 -0.3601 -0.2039
9 F :dxy -0.0035 -0.0060 -0.0406
10 F :dxy -0.0242 0.1817 -0.0117
11 F :dxy -0.1672 1.7781 -0.0449
12 F :fxyz 0.0045 0.0020 -0.0913
13 F :fxyz -0.0072 -0.0014 1.0787
14 F :g500 0.0028 -0.0350 -0.0265
15 F :g500 0.0028 -0.0350 -0.0265
16 F :g500 0.0029 -0.0331 -0.0308
Total CPU time used in SIRIUS : 2.54 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 21:03:37 2020
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1291
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4449
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -106.9932395329480812
Iter. 1: Coupled cluster CC2 energy : -106.9931494947934993
Iter. 2: Coupled cluster CC2 energy : -106.9955699179160149
Iter. 3: Coupled cluster CC2 energy : -106.9962555745580062
Iter. 4: Coupled cluster CC2 energy : -106.9961556184245950
Iter. 5: Coupled cluster CC2 energy : -106.9961507607551141
Iter. 6: Coupled cluster CC2 energy : -106.9961840439637797
Iter. 7: Coupled cluster CC2 energy : -106.9961867062473857
Iter. 8: Coupled cluster CC2 energy : -106.9961840011464886
Iter. 9: Coupled cluster CC2 energy : -106.9961840384227116
Iter. 10: Coupled cluster CC2 energy : -106.9961839852044534
Iter. 11: Coupled cluster CC2 energy : -106.9961839543945956
Iter. 12: Coupled cluster CC2 energy : -106.9961839705815265
Iter. 13: Coupled cluster CC2 energy : -106.9961839727973398
CC2 energy converged to within 0.10D-07 is -106.996183972797
Final 2-norm of the CC vector function: 5.71025299D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7011215957
Total MP2 energy: -106.9932395329
Total CC2 energy: -106.9961839728
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2306618217 6.2766274527
2 0.3094233330 8.4198371983
3 0.3384236655 9.2089763879
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.765522151104193
@@ 1 2 -106.686760639778115
@@ 1 3 -106.657760307289223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9566 %
Double Excitation Contribution : 7.0434 %
||T1||/||T2|| : 3.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.744697 |
| 1 1 | 3 2 | 59 | | -0.524024 |
| 1 1 | 6 2 | 62 | | -0.198458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.058247 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.057232 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.053420 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.053420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.192828
Printed all double excitations greater than 0.053079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7456 %
Double Excitation Contribution : 7.2544 %
||T1||/||T2|| : 3.5756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.840842 |
| 1 1 | 4 2 | 60 | | -0.371686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.069480 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068234 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056200 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.056832 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056200 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.056832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3952 %
Double Excitation Contribution : 7.6048 %
||T1||/||T2|| : 3.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.597909 |
| 1 1 | 3 2 | 59 | | 0.678111 |
| 1 1 | 6 2 | 62 | | 0.249737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.057458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.192245
Printed all double excitations greater than 0.055153
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294062075 6.2424604530
2 0.3070617385 8.3555749414
3 0.3378913246 9.1944906559
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.766777765276160
@@ 1 2 -106.689122234336452
@@ 1 3 -106.658292648160156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4361 %
Double Excitation Contribution (+/-): 0.8937 % / 1.6703 %
||T1||/||T2|| : 6.1646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.754379 |
| 1 1 | 3 2 | 59 | | -0.536715 |
| 1 1 | 6 2 | 62 | | -0.198352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007838 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009348 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.006479 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.006629 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.006458 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009928 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006773 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011455 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007922 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.006495 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008365 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.006758 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006632 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007309 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009666 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024883 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028468 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015587 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010566 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.015588 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007668 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.008341 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011213 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.006819 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.015188 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.018792 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009883 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007635 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010920 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007662 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009661 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011415 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018699 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.022104 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017189 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018922 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023561 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027163 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020996 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023065 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.016202 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018151 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014724 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015925 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.010962 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.012049 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008061 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009003 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006995 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007091 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006963 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007450 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011771 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014965 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.010737 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.012018 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015889 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019178 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.013456 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.014934 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.011840 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.013432 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010108 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010969 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.007501 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008268 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007353 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009661 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011415 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018699 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.022104 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017189 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018922 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023561 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027163 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020996 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023065 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.016202 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018151 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014724 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015925 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.010962 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.012049 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008061 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009003 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006995 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007091 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006963 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007450 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011771 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014965 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.010737 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.012018 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015889 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019178 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.013456 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.014934 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.011840 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.013432 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010108 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010969 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.007501 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008268 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.006405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2567 %
Double Excitation Contribution (+/-): 0.9617 % / 1.7816 %
||T1||/||T2|| : 5.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.840946 |
| 1 1 | 4 2 | 60 | | -0.389869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.033806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9075 %
Double Excitation Contribution (+/-): 1.0836 % / 2.0089 %
||T1||/||T2|| : 5.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.615220 |
| 1 1 | 3 2 | 59 | | 0.689265 |
| 1 1 | 6 2 | 62 | | 0.258578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007993 |
| 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | -0.007297 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.008648 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008769 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.009279 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009879 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.010655 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007268 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.007813 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009785 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.025618 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.028738 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.026571 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015209 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008508 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013153 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009780 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.009103 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.012030 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.023406 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027065 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.015199 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009527 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.014398 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.007300 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.007405 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.010499 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.009471 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.008950 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009832 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010838 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018900 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019838 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017533 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018692 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.021680 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.022738 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020279 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.021942 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.012862 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014023 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012840 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013810 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009573 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010485 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007578 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.010420 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.011096 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.018329 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.020883 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016917 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.018608 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.021636 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.025083 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.020377 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.022311 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.014525 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.016490 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.013790 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.014944 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.010270 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.011294 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | 0.007468 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.008361 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007420 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009125 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007102 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009832 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010838 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018900 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019838 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017533 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018692 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.021680 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.022738 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020279 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.021942 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.012862 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014023 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012840 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013810 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009573 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010485 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007578 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.010420 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.011096 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.018329 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.020883 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016917 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.018608 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.021636 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.025083 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.020377 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.022311 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.014525 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.016490 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.013790 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.014944 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.010270 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.011294 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | 0.007468 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.008361 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007420 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009125 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.007034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3030496175 8.2463995754
2 0.3155406098 8.5862967680
3 0.3709001426 10.0927062844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.693134355336738
@@ 2 2 -106.680643362965952
@@ 2 3 -106.625283830176656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8897 %
Double Excitation Contribution : 7.1103 %
||T1||/||T2|| : 3.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.821653 |
| 2 1 | 2 2 | 33 | | -0.448870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.058336 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.054529 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057489 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.053990 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.062648 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.065258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3827 %
Double Excitation Contribution : 6.6173 %
||T1||/||T2|| : 3.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.746590 |
| 1 2 | 3 1 | 65 | | -0.519145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.061219 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.051515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6711 %
Double Excitation Contribution : 7.3289 %
||T1||/||T2|| : 3.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.462346 |
| 2 1 | 2 2 | 33 | | 0.797397 |
| 2 1 | 4 2 | 35 | | 0.262743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058637 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.061232 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.058041 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | 0.055753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192532
Printed all double excitations greater than 0.054144
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020016694 8.2178834568
2 0.3137359659 8.5371899083
3 0.3699824763 10.0677353124
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.694182303445189
@@ 2 2 -106.682448006909567
@@ 2 3 -106.626201496537917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.9139 % / 1.8092 %
||T1||/||T2|| : 5.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.830838 |
| 2 1 | 2 2 | 33 | | -0.467830 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.033010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7354 %
Double Excitation Contribution (+/-): 0.7020 % / 1.5626 %
||T1||/||T2|| : 6.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.751578 |
| 1 2 | 3 1 | 65 | | -0.529787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.023652 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.014147 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.008543 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.012414 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006884 |
| 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.009686 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.011705 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.022610 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.020606 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.028247 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.024637 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.019068 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006232 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016877 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012028 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.009058 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006182 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007160 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011481 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008159 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006368 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007101 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011297 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014171 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010144 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.011376 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015220 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018096 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.012570 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013787 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.011238 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012528 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009352 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010121 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (+) 11292 | 0.006847 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.007310 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007409 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006994 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.008930 |
| 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | 0.006100 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.012791 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.007813 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.008113 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006345 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.009094 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010436 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007223 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.006265 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008445 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.009419 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011047 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.018189 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.021194 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.016546 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.018191 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.022783 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.025840 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.019945 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.021638 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.015444 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.016957 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013763 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.014837 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.010115 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.010768 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007625 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008023 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006886 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007398 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.007001 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007989 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014645 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015552 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008780 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006298 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008667 |
| 1 1 2 1 | 37 28 1 2 | 99 84 | (-) 11221 | 0.006483 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006244 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.019310 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011519 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.007793 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.021852 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.014170 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.011084 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007339 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.011854 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.022844 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007053 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014208 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.012832 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.018875 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.015733 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.013697 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.011807 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.008235 |
| 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.006582 |
| 2 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.009223 |
| 2 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.006167 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006231 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.006019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1245 %
Double Excitation Contribution (+/-): 0.9898 % / 1.8857 %
||T1||/||T2|| : 5.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.487676 |
| 2 1 | 2 2 | 33 | | 0.805087 |
| 2 1 | 4 2 | 35 | | 0.276356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006963 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007880 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008034 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.025667 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.016498 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013527 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015258 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.018710 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017926 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016356 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.017900 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.009748 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011039 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010053 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.011100 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007487 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008452 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007995 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008661 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014400 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015591 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014091 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015189 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.016235 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017808 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016453 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.017828 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009842 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011041 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010291 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.011106 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007673 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008431 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008393 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029302 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.030897 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.017229 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.010911 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016418 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008281 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008326 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.011976 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.013720 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021750 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.020528 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020954 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.020306 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.028145 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.023577 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.025176 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.016802 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018634 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.016163 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.017005 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008315 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.007226 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008302 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009977 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.007924 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.009783 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007032 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.020956 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.021194 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.012476 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010453 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.008395 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.010599 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.009867 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.012138 |
| 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.006873 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.008898 |
| 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.007050 |
| 1 1 2 1 | 40 42 1 1 | 102 42 | (+) 5596 | 0.007038 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | -0.007084 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.012131 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.012775 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.008665 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.009366 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.007655 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007545 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007317 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011190 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012200 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.020977 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.023187 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019079 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020707 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.025372 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.028075 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.022974 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.025071 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.016741 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.018481 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.015634 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.016887 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.011662 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.012758 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.008377 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.009430 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.007480 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.007549 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.007323 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.007794 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.007898 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.014213 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.010350 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.006783
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3030496175 8.2463995754
2 0.3155406098 8.5862967680
3 0.3709001426 10.0927062844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.693134355336738
@@ 3 2 -106.680643362965952
@@ 3 3 -106.625283830176684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8897 %
Double Excitation Contribution : 7.1103 %
||T1||/||T2|| : 3.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.821653 |
| 3 1 | 2 2 | 33 | | -0.448870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057489 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.053990 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.058336 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.054529 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.062648 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.065258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3827 %
Double Excitation Contribution : 6.6173 %
||T1||/||T2|| : 3.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.746590 |
| 1 3 | 3 1 | 81 | | -0.519145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.051515 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.061219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6711 %
Double Excitation Contribution : 7.3289 %
||T1||/||T2|| : 3.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.462346 |
| 3 1 | 2 2 | 33 | | 0.797397 |
| 3 1 | 4 2 | 35 | | 0.262743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.058637 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.061232 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.055753 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.058041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192532
Printed all double excitations greater than 0.054144
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020016694 8.2178834568
2 0.3137359659 8.5371899083
3 0.3699824763 10.0677353124
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.694182303445189
@@ 3 2 -106.682448006909567
@@ 3 3 -106.626201496537945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.9139 % / 1.8092 %
||T1||/||T2|| : 5.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.830838 |
| 3 1 | 2 2 | 33 | | -0.467830 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.033010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7354 %
Double Excitation Contribution (+/-): 0.7020 % / 1.5626 %
||T1||/||T2|| : 6.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.751578 |
| 1 3 | 3 1 | 81 | | -0.529787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.009094 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010436 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007223 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011047 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.021194 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.018191 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.025840 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.021638 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.016957 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.014837 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.010768 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008023 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007398 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.011705 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.022610 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.020606 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.028247 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.024637 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.019068 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006232 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016877 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012028 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.009058 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.007001 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007989 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014645 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015552 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008780 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006298 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008667 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.013697 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011481 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008159 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006368 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007409 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.007793 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.006265 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008445 |
| 4 1 2 1 | 7 49 1 2 | 69 105 | (-) 14005 | 0.006483 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.019310 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011519 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006231 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.011084 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007339 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.011854 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.022844 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.023652 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.014147 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.008543 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.012414 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006884 |
| 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.009686 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006182 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007160 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007101 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014171 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.011376 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018096 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013787 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012528 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010121 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.007310 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007053 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014208 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.012832 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.018875 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.015733 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006994 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006244 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.021852 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.014170 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.008930 |
| 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | 0.006100 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.012791 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.007813 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.006345 |
| 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.006582 |
| 3 2 1 2 | 9 27 1 1 | 9 139 | (+) 18501 | -0.009223 |
| 3 2 1 2 | 11 27 1 1 | 11 139 | (+) 18503 | 0.006167 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.008113 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.011807 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.008235 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006231 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.016546 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.019945 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.012570 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013763 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009352 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006886 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.009419 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010144 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.015444 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.011238 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.010115 |
| 3 1 2 2 | 25 46 1 1 | 57 108 | (+) 33431 | -0.006847 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007625 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.018189 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011297 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.022783 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.006019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1245 %
Double Excitation Contribution (+/-): 0.9898 % / 1.8857 %
||T1||/||T2|| : 5.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.487676 |
| 3 1 | 2 2 | 33 | | 0.805087 |
| 3 1 | 4 2 | 35 | | 0.276356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006963 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007880 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008661 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015591 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.015189 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017808 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.017828 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.011041 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.011106 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008431 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008034 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.025667 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.016498 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013527 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.015258 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.018710 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017926 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016356 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.017900 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009748 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.011039 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010053 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.011100 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007487 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008452 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008393 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.029302 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.030897 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.017229 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.010911 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.016418 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008281 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.008326 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.011976 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012200 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.023187 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020707 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.028075 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.025071 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.018481 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.016887 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008302 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008315 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.012758 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.009430 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007549 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007323 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009977 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.007924 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.009783 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007032 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.020956 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.021194 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.012476 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010453 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.007898 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.008395 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.010599 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.009867 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.012138 |
| 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.006873 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.008898 |
| 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.007050 |
| 1 1 3 1 | 24 42 1 1 | 102 42 | (+) 5596 | 0.007038 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | -0.007084 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.014213 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.010350 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014237 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.013720 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.021750 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.020528 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020954 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.020306 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.028145 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.023577 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.025176 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.016802 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.018634 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.016163 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.017005 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.012131 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.012775 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.008665 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.009366 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.007655 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.007545 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.007317 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.007794 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.016453 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.009842 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010291 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007673 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.007226 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011190 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.020977 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019079 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.025372 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.022974 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.016741 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.015634 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.011662 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.008377 |
| 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.007480 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007995 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.014400 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.014091 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.016235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.006783
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3859732019 10.5028650917
2 0.3872190496 10.5367663328
3 0.4063057275 11.0561412565
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.610210770895463
@@ 4 2 -106.608964923169253
@@ 4 3 -106.589878245340586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3292 %
Double Excitation Contribution : 6.6708 %
||T1||/||T2|| : 3.7404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.579829 |
| 2 3 | 2 1 | 65 | | -0.322703 |
| 3 2 | 1 1 | 33 | | 0.579829 |
| 3 2 | 2 1 | 34 | | -0.322703 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014245 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.012145 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.019019 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.015468 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012560 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020768 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.016865 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024199 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.016230 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011362 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021925 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038630 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035311 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.044693 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.040961 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028022 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.010872 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026451 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018888 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013745 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013446 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.019691 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015735 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.013649 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011601 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.019111 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.014918 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022029 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018458 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.013515 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.018315 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011231 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.037532 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.038160 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024088 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019672 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034375 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031343 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.039285 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.036320 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.024271 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023264 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.016948 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012245 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011813 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017680 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018585 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.010938 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.017380 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013977 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012067 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018458 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013515 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.018315 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011231 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.037532 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021925 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038630 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035311 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044693 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.040961 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028022 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010872 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026451 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018888 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013745 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013446 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.017680 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018585 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010938 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020768 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016865 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024199 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.019691 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015735 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013649 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.038160 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024088 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012145 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019019 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.015468 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011601 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014245 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016230 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011362 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019672 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034375 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031343 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039285 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.036320 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024271 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023264 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.016948 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012245 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011813 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019111 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014918 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022029 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.017380 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013977 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012067 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.010331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4836 %
Double Excitation Contribution : 6.5164 %
||T1||/||T2|| : 3.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.583102 |
| 2 3 | 2 1 | 65 | | -0.319134 |
| 3 2 | 1 1 | 33 | | -0.583102 |
| 3 2 | 2 1 | 34 | | 0.319134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.014331 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012220 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.019135 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.015562 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.018138 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015840 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023313 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016328 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011431 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019484 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037598 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.035112 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044654 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.041156 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028135 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.010944 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026593 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018992 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013821 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013525 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.019311 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015451 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013452 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010969 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.018138 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.014573 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021442 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.018604 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013620 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.018452 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011313 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.037795 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.038415 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024246 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019484 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034259 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031397 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039463 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.036613 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024525 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023480 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.017118 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012379 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.011916 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017484 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018368 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.010800 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017293 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013986 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012038 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018604 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013620 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.018452 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011313 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.037795 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019484 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037598 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035112 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044654 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041156 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028135 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010944 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026593 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018992 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013821 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013525 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.017484 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018368 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010800 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018138 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.015840 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023313 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.019311 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015451 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013452 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.038415 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024246 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012220 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.019135 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.015562 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010969 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014331 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016328 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011431 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019484 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034259 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031397 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039463 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.036613 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024525 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023480 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.017118 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012379 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011916 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.018138 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014573 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021442 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.017293 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013986 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193374
Printed all double excitations greater than 0.010211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8277 %
Double Excitation Contribution : 7.1723 %
||T1||/||T2|| : 3.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.951568 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.069400 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.055263 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.066048 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.062033 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.073673 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.055263 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.066048 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.062033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053562
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840059368 10.4493330852
2 0.3869740969 10.5301008305
3 0.4065936744 11.0639766923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.612178035995456
@@ 4 2 -106.609209875879259
@@ 4 3 -106.589590298366815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6366 %
Double Excitation Contribution (+/-): 0.7388 % / 1.6246 %
||T1||/||T2|| : 6.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.580988 |
| 2 3 | 2 1 | 65 | | -0.340698 |
| 3 2 | 1 1 | 33 | | 0.580988 |
| 3 2 | 2 1 | 34 | | -0.340698 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | 0.006228 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007117 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008994 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009506 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.007358 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007730 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009202 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008318 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012148 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006955 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008112 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009489 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018449 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017309 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022108 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020439 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014026 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013246 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009469 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006898 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006736 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010326 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008266 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007208 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008320 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007289 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008351 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010999 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008213 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009215 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006741 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.008192 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.009147 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.017248 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.018725 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.017761 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.019053 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010985 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012027 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008364 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011166 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016326 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013042 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015328 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017143 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019408 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016884 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018121 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.011294 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012151 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011000 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011651 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.008128 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.008498 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008533 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009281 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009080 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009755 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008587 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009105 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006890 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007341 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006246 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006372 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008213 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009215 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006741 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008192 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.009147 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017248 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018725 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009489 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018449 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017309 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022108 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020439 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014026 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013246 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009469 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006898 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006736 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008533 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009281 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009080 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009755 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009202 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008318 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012148 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010326 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008266 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007208 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.008128 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.017761 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.019053 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010985 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012027 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008994 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009506 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.007358 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007730 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011166 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013042 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017143 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008351 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011000 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006246 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | 0.006228 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007117 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006955 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008112 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008364 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016326 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015328 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019408 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018121 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012151 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011651 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.008498 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008320 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007289 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010999 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009105 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007341 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006372 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016884 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008587 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.011294 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.006149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5250 %
Double Excitation Contribution (+/-): 0.7700 % / 1.7050 %
||T1||/||T2|| : 6.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.594586 |
| 2 3 | 2 1 | 65 | | -0.327100 |
| 3 2 | 1 1 | 33 | | -0.594586 |
| 3 2 | 2 1 | 34 | | 0.327100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | -0.006392 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007306 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009230 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009755 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007552 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007933 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010127 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008453 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012079 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007136 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008325 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.011087 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019649 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018041 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022890 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.021040 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014425 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013605 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009723 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007081 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006911 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010031 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008054 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006969 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008455 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007129 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008490 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010846 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008447 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.009476 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006323 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006939 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008423 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.009404 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.017741 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.019265 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018248 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.019577 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011295 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012359 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008774 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011852 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016981 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013708 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015859 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017926 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019984 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017591 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.018594 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.011696 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012417 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011366 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011922 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.008402 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.008687 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008226 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008957 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008753 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009411 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008564 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008724 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006920 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007026 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008447 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009476 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006323 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006939 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008423 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.009404 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017741 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.019265 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011087 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019649 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018041 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022890 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021040 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014425 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013605 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009723 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007081 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006911 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008226 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008957 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008753 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009411 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010127 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008453 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012079 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010031 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008054 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006969 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.008402 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.018248 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.019577 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011295 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012359 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009230 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009755 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.007552 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007933 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011852 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013708 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017926 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008490 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011366 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | 0.006392 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007306 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007136 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008325 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008774 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016981 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015859 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019984 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018594 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012417 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011922 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.008687 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008455 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007129 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010846 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008724 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007026 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017591 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008564 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.011696 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.006293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1402 %
Double Excitation Contribution (+/-): 0.9952 % / 1.8645 %
||T1||/||T2|| : 5.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.973500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035495 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.037658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033822
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.9961839727973398
Iter. 1: Coupled cluster CCSD energy : -106.9867146012260690
Iter. 2: Coupled cluster CCSD energy : -106.9894062091369733
Iter. 3: Coupled cluster CCSD energy : -106.9906280362128399
Iter. 4: Coupled cluster CCSD energy : -106.9905252063688437
Iter. 5: Coupled cluster CCSD energy : -106.9904867123557892
Iter. 6: Coupled cluster CCSD energy : -106.9904833222538514
Iter. 7: Coupled cluster CCSD energy : -106.9904777087811425
Iter. 8: Coupled cluster CCSD energy : -106.9904770808509369
Iter. 9: Coupled cluster CCSD energy : -106.9904785196768557
Iter. 10: Coupled cluster CCSD energy : -106.9904785394271016
Iter. 11: Coupled cluster CCSD energy : -106.9904786713652811
Iter. 12: Coupled cluster CCSD energy : -106.9904787496062397
Iter. 13: Coupled cluster CCSD energy : -106.9904787487762547
CCSD energy converged to within 0.10D-07 is -106.990478748776
Final 2-norm of the CC vector function: 7.33884546D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7011215957
Total RSTAR energy: -106.9961839728
Total CCSD energy: -106.9904787488
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646135498 7.2005009719
2 0.3469394864 9.4407036633
3 0.3824485736 10.4069550780
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.725865198934429
@@ 1 2 -106.643539262330592
@@ 1 3 -106.608030175130253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5965 %
Double Excitation Contribution : 4.4035 %
||T1||/||T2|| : 4.6593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.725225 |
| 1 1 | 3 2 | 59 | | -0.543546 |
| 1 1 | 6 2 | 62 | | -0.214237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.042718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.041969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6296 %
Double Excitation Contribution : 4.3704 %
||T1||/||T2|| : 4.6777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.812412 |
| 1 1 | 4 2 | 60 | | -0.412726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.042283 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.050424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7091 %
Double Excitation Contribution : 4.2909 %
||T1||/||T2|| : 4.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.642705 |
| 1 1 | 3 2 | 59 | | 0.641625 |
| 1 1 | 6 2 | 62 | | 0.271279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 29 1 2 1 | 85 1 | 3571 | -0.008739 |
| 1 1 1 1 | 29 3 2 1 | 85 3 | 3573 | -0.008990 |
| 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | -0.008569 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | 0.014125 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.014257 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.016661 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.016695 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.009490 |
| 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | -0.009764 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.012837 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.012551 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.009666 |
| 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | 0.010039 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.010665 |
| 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | 0.010381 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.011274 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.010134 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.015314 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.027842 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.008783 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.038847 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.026444 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.013569 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | 0.022312 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.013961 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.010709 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | 3627 | 0.018689 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.009319 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.011748 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.032983 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.038214 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.024588 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | -0.014213 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.022715 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.012996 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.011652 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | 3629 | 0.018287 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.009926 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.015510 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.009602 |
| 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | 0.009837 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.010553 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.008922 |
| 2 1 2 1 | 16 3 1 1 | 128 3 | 8131 | 0.008735 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.011904 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.023297 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.023044 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.030356 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.032301 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.021386 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.022905 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.017908 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.013134 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.010808 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.010807 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.011107 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.022512 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.021787 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.030608 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.030813 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.022965 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.022870 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.017785 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.013393 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | -0.010467 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.010910 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.009940 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.008710 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.013777 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.012175 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.010904 |
| 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | 0.009708 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | 6733 | 0.008536 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.008922 |
| 3 1 3 1 | 16 3 1 1 | 159 3 | 12564 | 0.008735 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.011904 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.023297 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.023044 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.030356 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.032301 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.021386 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.022905 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.017908 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.013134 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.010808 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.010807 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.011107 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.022512 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.021787 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.030608 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.030813 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.022965 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.022870 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.017785 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.013393 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | -0.010467 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.010910 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.009940 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.008710 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.013777 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.012175 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.010904 |
| 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | 0.009708 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | 10794 | 0.008536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.008286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2599269799 7.0729729164
2 0.3419104337 9.3038561754
3 0.3815076343 10.3813508157
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.730551768883586
@@ 1 2 -106.648568315126127
@@ 1 3 -106.608971114486749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4877 %
Double Excitation Contribution (+/-): 0.4375 % / 1.0749 %
||T1||/||T2|| : 8.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.722692 |
| 1 1 | 3 2 | 59 | | -0.553895 |
| 1 1 | 6 2 | 62 | | -0.209352 |
| 1 1 | 7 2 | 63 | | -0.208065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005389 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006507 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.005360 |
| 1 1 1 1 | 29 1 2 1 | 85 1 | (-) 3571 | -0.005140 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.004941 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007854 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.005945 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009325 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007116 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005497 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.006924 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.005181 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005711 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.005728 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006700 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.014724 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.020662 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.013287 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008008 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.012699 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007077 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006819 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010094 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.005366 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010375 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.015306 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009522 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.006293 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.009782 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.005124 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.005620 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007542 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.005390 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005528 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.004928 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005126 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.006474 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010459 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013247 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010045 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.012098 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014468 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018083 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.013872 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.017017 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.011032 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.013666 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.010521 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.012917 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007945 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010012 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.005918 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007617 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005007 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005774 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006174 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.004928 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007575 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.010291 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007160 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.008935 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010986 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.014349 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009925 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.012544 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.008944 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011207 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007956 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009913 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.005973 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007640 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.005944 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005993 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.005192 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.005287 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005126 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.006474 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010459 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013247 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010045 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.012098 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014468 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018083 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.013872 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.017017 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.011032 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.013666 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.010521 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.012917 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007945 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010012 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.005918 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007617 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005007 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005774 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006174 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.004928 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007575 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.010291 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007160 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.008935 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010986 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.014349 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009925 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.012544 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.008944 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011207 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007956 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009913 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.005973 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007640 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.005944 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005993 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.005192 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.005287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.004919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.4469 % / 1.0543 %
||T1||/||T2|| : 8.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789562 |
| 1 1 | 4 2 | 60 | | -0.425775 |
| 1 1 | 6 2 | 62 | | -0.220208 |
| 1 1 | 7 2 | 63 | | 0.216823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.005672 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.007018 |
| 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | 0.004980 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | -0.005592 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (-) 3488 | -0.004975 |
| 1 1 1 1 | 29 2 2 1 | 85 2 | (-) 3572 | -0.005261 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.008524 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.010147 |
| 1 1 1 1 | 4 14 2 1 | 60 14 | (-) 1784 | 0.005378 |
| 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.005825 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.007898 |
| 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.005921 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.006551 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007543 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.004972 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007889 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.005049 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.017008 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.023594 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.016562 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008139 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.013614 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.008626 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006373 |
| 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011668 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.005045 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.008348 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.012139 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.008335 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.007316 |
| 1 1 1 1 | 29 4 2 2 | 85 60 | (-) 3630 | -0.006139 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.006071 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | (-) 2618 | 0.004940 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.005568 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.005401 |
| 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | 0.005467 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.005925 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.006840 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.011611 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.013436 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011763 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013945 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.014824 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.017669 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.016656 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.019872 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.009990 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.012513 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.011524 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.013968 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008790 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010920 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.006115 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.007966 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | -0.006110 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | -0.006770 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.006523 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006192 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007258 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005307 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007314 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.008155 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.009686 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.008231 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.010476 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.005666 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006996 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006053 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007454 |
| 2 1 2 1 | 13 4 1 2 | 125 60 | (-) 7810 | 0.005868 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.005072 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005430 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.005801 |
| 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | 0.005467 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.005925 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.006840 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.011611 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.013436 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011763 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013945 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.014824 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.017669 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.016656 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.019872 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.009990 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.012513 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.011524 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.013968 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008790 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010920 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.006115 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.007966 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | -0.006110 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | -0.006770 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.006523 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006192 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007258 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005307 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007314 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.008155 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.009686 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.008231 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.010476 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.005666 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006996 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006053 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007454 |
| 3 1 3 1 | 13 4 1 2 | 156 60 | (-) 12150 | 0.005868 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.005072 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005430 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.005801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.004901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.4657 % / 1.1037 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.660170 |
| 1 1 | 3 2 | 59 | | 0.637138 |
| 1 1 | 6 2 | 62 | | 0.278191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005132 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006008 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.005675 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007383 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006915 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008627 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008205 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.006628 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.006189 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.005491 |
| 1 1 1 1 | 3 31 2 1 | 59 31 | (-) 1742 | -0.005136 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.011552 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.017466 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.020300 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.013523 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.007105 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.011577 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007144 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005534 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009614 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007360 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.012974 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018540 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012237 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.006884 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.011114 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.006493 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.005745 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.009055 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.007311 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007908 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005242 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005847 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010694 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011604 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010505 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.011724 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013786 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.015295 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.014260 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.016546 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009183 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010865 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009893 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.011730 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007522 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009176 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.005226 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.006739 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005019 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005538 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005548 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005792 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.009311 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.011572 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.009090 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010928 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.012194 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.015543 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.012582 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015337 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.009078 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011556 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009242 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011395 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007015 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.008856 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | 0.005151 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.006662 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | -0.005213 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | (-) 8444 | -0.005421 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.005393 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007069 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | -0.005012 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.006276 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.005590 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005242 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005847 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010694 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011604 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010505 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.011724 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013786 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.015295 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.014260 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.016546 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009183 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010865 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009893 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.011730 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007522 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009176 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.005226 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.006739 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005019 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005538 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005548 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005792 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.009311 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.011572 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.009090 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010928 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.012194 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.015543 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.012582 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015337 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.009078 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011556 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009242 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011395 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007015 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.008856 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | 0.005151 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.006662 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | -0.005213 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | (-) 12939 | -0.005421 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.005393 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007069 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | -0.005012 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.006276 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.005590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3374118665 9.1814439374
2 0.3413100580 9.2875191224
3 0.4102702167 11.1640204958
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.653066882235876
@@ 2 2 -106.649168690798533
@@ 2 3 -106.580208532103967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7077 %
Double Excitation Contribution : 4.2923 %
||T1||/||T2|| : 4.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.264853 |
| 1 2 | 3 1 | 65 | | 0.199948 |
| 2 1 | 1 2 | 32 | | 0.716946 |
| 2 1 | 2 2 | 33 | | -0.487131 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.042606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5371 %
Double Excitation Contribution : 4.4629 %
||T1||/||T2|| : 4.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.680927 |
| 1 2 | 3 1 | 65 | | -0.500050 |
| 2 1 | 1 2 | 32 | | 0.292711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.042989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8951
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7015 %
Double Excitation Contribution : 4.2985 %
||T1||/||T2|| : 4.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.560140 |
| 2 1 | 2 2 | 33 | | 0.738291 |
| 2 1 | 4 2 | 35 | | 0.292785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.043139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041466
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3350935786 9.1183601144
2 0.3369472798 9.1688018881
3 0.4089279501 11.1274955649
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.655385170146459
@@ 2 2 -106.653531469013302
@@ 2 3 -106.581550798655940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5362 %
Double Excitation Contribution (+/-): 0.3881 % / 1.0757 %
||T1||/||T2|| : 8.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.442895 |
| 1 2 | 3 1 | 65 | | 0.338095 |
| 2 1 | 1 2 | 32 | | 0.602542 |
| 2 1 | 2 2 | 33 | | -0.430864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006615 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005394 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007760 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005882 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.005961 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010425 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.008027 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010403 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010897 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014229 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.012432 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.014808 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.008151 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010339 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008830 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010656 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.006761 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008326 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.004851 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006145 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.004918 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.005011 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.005348 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009146 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010650 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008970 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010422 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011962 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014169 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012336 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.014679 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008414 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010287 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008781 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010604 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006673 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008270 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006125 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.004910 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.005004 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009975 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.012355 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.007675 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.007472 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.005857 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007123 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006763 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.006541 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010585 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.008240 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.009874 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.006051 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008016 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.006155 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007439 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.004906 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009842 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.006451 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.005715 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.004927 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009562 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008975 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.013154 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.012470 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.010222 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.009652 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.007036 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.005375 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.007323 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.005317 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006229 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.005359 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.006736 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008673 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.005841 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.007294 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.005431 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.006737 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.005784 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.004885 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.005550 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.005754 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.014205 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.017943 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.011837 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.006434 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010469 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.006295 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005143 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.005467 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005790 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006524 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007717 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.005939 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.007058 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.008858 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.010504 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.008132 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.009864 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.006587 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007890 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.006120 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.007416 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.005741 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.005337 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.005015 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.006456 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008064 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006073 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007293 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.008900 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.010975 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.008234 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009961 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.006709 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.008217 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.006161 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.007553 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.005553 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.006283 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.007235 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.006909 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.008592 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006269 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008596 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.008388 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007175 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006620 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.010033 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.009155 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.008097 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.004925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.004840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5748 %
Double Excitation Contribution (+/-): 0.3758 % / 1.0494 %
||T1||/||T2|| : 8.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.567292 |
| 1 2 | 3 1 | 65 | | -0.425804 |
| 2 1 | 1 2 | 32 | | 0.486269 |
| 2 1 | 2 2 | 33 | | -0.325425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005336 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.006262 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.005038 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.008267 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.006248 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008323 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.009051 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.011363 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009759 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011911 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006934 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008323 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.007228 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.008616 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.005495 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006714 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.004965 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007399 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.008606 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007260 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008425 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009673 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.011453 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009981 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011859 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006806 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008328 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.007105 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.008569 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005399 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006683 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.004962 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006963 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.009261 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.005778 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.005635 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.005120 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.005110 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.005182 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007789 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.005675 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.007515 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.005108 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006044 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.004911 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.005731 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.012779 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.008364 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.004819 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.007406 |
| 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006007 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.005465 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.011663 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.011206 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.016602 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.015861 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.012997 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.012307 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.008968 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.006861 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.005139 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.009154 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.006641 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.005208 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.005885 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.007869 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.005408 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.006763 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.008526 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.010956 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.007363 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.009195 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.006885 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.008509 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.005861 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.007288 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.005323 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.004979 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.007008 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.011191 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.014465 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.009569 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.005193 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.008447 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.005112 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.004959 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.005854 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.005338 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.006740 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007982 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.006152 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.007444 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.005025 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.006026 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.005609 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.005858 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.006836 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006373 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.005082 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008301 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010347 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.007799 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.009367 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.011444 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.014078 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.010575 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.012784 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.008627 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.010534 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.007911 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.009681 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.005852 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.007116 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.005383 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.004884 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.007362 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.009310 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.005730 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.005665 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.007735 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.005160 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.010572 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.007508 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.006894 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.010328 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.008383 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.007993 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.012371 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.011379 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.010104 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.006454 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.004920 |
| 2 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.005260 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.005181 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.005181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.004775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4635 %
Double Excitation Contribution (+/-): 0.4485 % / 1.0879 %
||T1||/||T2|| : 8.0053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.588025 |
| 2 1 | 2 2 | 33 | | 0.730060 |
| 2 1 | 4 2 | 35 | | 0.304497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 1 | 34 3 | (-) 302 | -0.004991 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006521 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005332 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007672 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005965 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014594 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.011060 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.008937 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010580 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013488 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013730 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.012918 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015058 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007958 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009588 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008752 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010578 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.006659 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008297 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006094 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005105 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.005010 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.005268 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.008953 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010279 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.009255 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010579 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011379 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013451 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012754 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.014970 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007661 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009536 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008754 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010550 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006680 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008264 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006050 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005079 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.004986 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005386 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016752 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.021351 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013792 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007948 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.012700 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.007340 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006520 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010210 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007931 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.011531 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011372 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012515 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010434 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017190 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.014405 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017298 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010094 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013082 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010662 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012866 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007102 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (+) 6035 | -0.004971 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.006055 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006375 |
| 2 1 1 1 | 8 46 1 1 | 8 46 | (-) 6038 | -0.005147 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.005346 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006255 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007628 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.006062 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.005197 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006199 |
| 2 1 1 1 | 8 46 2 1 | 39 46 | (-) 6069 | -0.005006 |
| 1 1 2 1 | 3 3 1 1 | 65 3 | (-) 333 | -0.004995 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.005026 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.005265 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005015 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.014177 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.018031 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.012372 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.006169 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.010253 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.006502 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.005440 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.007955 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.006474 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.009348 |
| 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.005457 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.006997 |
| 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | -0.005574 |
| 1 1 2 1 | 40 42 1 1 | 102 42 | (+) 5596 | 0.005348 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | -0.005812 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.008160 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.009949 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005858 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007420 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.005158 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005758 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006050 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005599 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006432 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.011094 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.012987 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010539 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012287 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014752 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017528 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.014371 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017237 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010740 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.013016 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.010548 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.012770 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.007983 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.009901 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005779 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007434 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.005099 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.005761 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.006046 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.006273 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.007992 |
| 1 1 2 1 | 35 45 1 1 | 97 45 | (-) 5993 | -0.005163 |
| 4 1 3 1 | 7 2 1 1 | 125 2 | (-) 259 | 0.005102 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008704 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.006201 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.005335 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.006592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004958
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3374118665 9.1814439374
2 0.3413100580 9.2875191224
3 0.4102702167 11.1640204958
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.653066882235876
@@ 3 2 -106.649168690798533
@@ 3 3 -106.580208532103981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7077 %
Double Excitation Contribution : 4.2923 %
||T1||/||T2|| : 4.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.264853 |
| 1 3 | 3 1 | 81 | | 0.199948 |
| 3 1 | 1 2 | 32 | | 0.716946 |
| 3 1 | 2 2 | 33 | | -0.487131 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.042606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5371 %
Double Excitation Contribution : 4.4629 %
||T1||/||T2|| : 4.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.680927 |
| 1 3 | 3 1 | 81 | | -0.500050 |
| 3 1 | 1 2 | 32 | | 0.292711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.042989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8951
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7015 %
Double Excitation Contribution : 4.2985 %
||T1||/||T2|| : 4.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.560140 |
| 3 1 | 2 2 | 33 | | 0.738291 |
| 3 1 | 4 2 | 35 | | 0.292785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.043139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041466
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3350935786 9.1183601144
2 0.3369472798 9.1688018881
3 0.4089279501 11.1274955649
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.655385170146459
@@ 3 2 -106.653531469013288
@@ 3 3 -106.581550798655954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5362 %
Double Excitation Contribution (+/-): 0.3881 % / 1.0757 %
||T1||/||T2|| : 8.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.442895 |
| 1 3 | 3 1 | 81 | | 0.338095 |
| 3 1 | 1 2 | 32 | | 0.602542 |
| 3 1 | 2 2 | 33 | | -0.430864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006615 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005394 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007760 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005882 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.005348 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010650 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010422 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014169 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.014679 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010287 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010604 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008270 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006125 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.004910 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.005004 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.005961 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010425 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008027 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010403 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010897 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014229 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012432 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.014808 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008151 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010339 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008830 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010656 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006761 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008326 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.004851 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006145 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.004918 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.005011 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009975 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.012355 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.007675 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.007472 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.005857 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007717 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.007058 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.010504 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.009864 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007890 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007416 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.004906 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.005337 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008064 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007293 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.010975 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009961 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.008217 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.007553 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.005553 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.004927 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009562 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008975 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.013154 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.012470 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.010222 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.009652 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.007036 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.005375 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.006283 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.007235 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.008097 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.007323 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.005317 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.004885 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005741 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.005015 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.006909 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.005550 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.005754 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.014205 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.017943 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.011837 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.006434 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010469 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.006295 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005143 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008596 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.005467 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007123 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.006763 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.006541 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.010585 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.008240 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.009874 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.006051 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008016 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.006155 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.007439 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.005790 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.008388 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009842 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.006451 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.005715 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006229 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.005359 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008673 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.007294 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.006737 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.005784 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007175 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006620 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.010033 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.009155 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.008592 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006269 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.004925 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.012336 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008414 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008781 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.006673 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006524 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.005939 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.008858 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.008132 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.006587 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.006120 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009146 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008970 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011962 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006073 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.008234 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.005841 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.006161 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.006709 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.005431 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.006456 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.008900 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.006736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.004840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5748 %
Double Excitation Contribution (+/-): 0.3758 % / 1.0494 %
||T1||/||T2|| : 8.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.567292 |
| 1 3 | 3 1 | 81 | | -0.425804 |
| 3 1 | 1 2 | 32 | | 0.486269 |
| 3 1 | 2 2 | 33 | | -0.325425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005336 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.006262 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.008606 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008425 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.011453 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011859 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008328 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.008569 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006683 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.004962 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.005038 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.008267 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.006248 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008323 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009051 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.011363 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009759 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011911 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006934 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008323 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.007228 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.008616 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005495 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006714 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.004965 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006963 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.009261 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.005778 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.005635 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.005854 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.005338 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007982 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.007444 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006026 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.005609 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.005858 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.006836 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.005082 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010347 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.009367 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.014078 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.012784 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.010534 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.009681 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.007116 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.005383 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.004884 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.005465 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.011663 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.011206 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.016602 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.015861 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.012997 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.012307 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.008968 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.006861 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.007362 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.009310 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.005730 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.005665 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.010104 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.009154 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.006641 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.005208 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006373 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.007735 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.005160 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.011191 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.014465 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.009569 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.005193 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.008447 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.005112 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.006894 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.005120 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.005110 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.005182 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007789 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.005675 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.007515 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.005108 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.006044 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.004911 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.005731 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.005181 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.010328 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.012779 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.008364 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.004819 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.007406 |
| 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006007 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.005139 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.007869 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.006763 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.010956 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.009195 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.008509 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.007288 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.005323 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.008383 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.007993 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.012371 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.011379 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.010572 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.007508 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.004979 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.007008 |
| 3 2 1 2 | 9 27 1 1 | 9 139 | (+) 18501 | -0.005260 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.006454 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.004920 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.005181 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009981 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006806 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.007105 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.005399 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.004959 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.006740 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.006152 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.005025 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.007399 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007260 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009673 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.007799 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.010575 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.007363 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.007911 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.005861 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.005408 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.008627 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.006885 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.005852 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008301 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.005885 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.011444 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.008526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.004775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4635 %
Double Excitation Contribution (+/-): 0.4485 % / 1.0879 %
||T1||/||T2|| : 8.0053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.588025 |
| 3 1 | 2 2 | 33 | | 0.730060 |
| 3 1 | 4 2 | 35 | | 0.304497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 2 1 | 34 3 | (-) 302 | -0.004995 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006521 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005332 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007672 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.005965 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.005268 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010279 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.010579 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.013451 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.014970 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009536 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010550 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008264 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006050 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005079 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.004986 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014594 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.011060 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008937 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.010580 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013488 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.013730 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.012918 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015058 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007958 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009588 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008752 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010578 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006659 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008297 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006094 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005105 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.005010 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005386 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016752 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.021351 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013792 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007948 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.012700 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.007340 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006520 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010210 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006432 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.012987 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012287 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017528 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017237 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.013016 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.012770 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007628 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.006062 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.006199 |
| 3 1 1 1 | 8 46 1 1 | 8 46 | (-) 6038 | -0.005006 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007102 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (+) 6066 | -0.004971 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.006055 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.006375 |
| 3 1 1 1 | 8 46 2 1 | 39 46 | (-) 6069 | -0.005147 |
| 4 1 2 1 | 3 3 1 1 | 65 3 | (-) 333 | -0.004991 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.009901 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007434 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005761 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.006046 |
| 1 1 3 1 | 47 2 1 1 | 125 2 | (-) 259 | 0.005102 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.005026 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.005265 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005015 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.014177 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.018031 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.012372 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.006169 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.010253 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.006502 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008704 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.005440 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.007955 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.006474 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.009348 |
| 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.005457 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.006997 |
| 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | -0.005574 |
| 1 1 3 1 | 24 42 1 1 | 102 42 | (+) 5596 | 0.005348 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | -0.005812 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.006201 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.005335 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.006592 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007931 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.011531 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011372 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012515 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010434 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017190 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.014405 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017298 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010094 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.013082 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010662 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.012866 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.008160 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.009949 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005858 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007420 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.005158 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.005758 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.006050 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.006273 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.007992 |
| 1 1 3 1 | 19 45 1 1 | 97 45 | (-) 5993 | -0.005163 |
| 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.005346 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.012754 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.007661 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008754 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.006680 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006255 |
| 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.005197 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005599 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.011094 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010539 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014752 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.014371 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010740 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.010548 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.007983 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005779 |
| 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.005099 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.008953 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.009255 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125417305 11.2258315322
2 0.4140196199 11.2660469487
3 0.4438010395 12.0764405987
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.577937018243105
@@ 4 2 -106.576459128832795
@@ 4 3 -106.546677709271705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6553 %
Double Excitation Contribution : 4.3447 %
||T1||/||T2|| : 4.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.548384 |
| 2 3 | 2 1 | 65 | | -0.366918 |
| 3 2 | 1 1 | 33 | | 0.548384 |
| 3 2 | 2 1 | 34 | | -0.366918 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010055 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009979 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009979 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010055 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011252 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.008467 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.013826 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011960 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008602 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009933 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017553 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.015374 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022770 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.008826 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009147 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013059 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009200 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012814 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024418 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023222 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.032417 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032109 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.023927 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.008551 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.023807 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017401 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012921 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012698 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.020572 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017070 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015702 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011360 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.008553 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009180 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015386 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.012855 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019195 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.008674 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.021008 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025237 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017527 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011101 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020481 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.019313 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026283 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.026029 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.018592 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.018585 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013746 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010049 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009735 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013246 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015863 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.010169 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.009221 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.016591 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013887 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012385 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009029 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.008674 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021008 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012814 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024418 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023222 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.032417 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032109 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.023927 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.008551 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023807 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017401 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012921 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012698 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013246 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015863 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010169 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009221 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017553 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.015374 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022770 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.020572 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017070 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015702 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011360 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.008553 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.025237 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017527 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.008467 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.013826 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011960 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008602 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009180 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011252 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013059 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009200 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011101 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020481 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.019313 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026283 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026029 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018592 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018585 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013746 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010049 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009735 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015386 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.012855 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019195 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.016591 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013887 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012385 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009029 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.009933 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.008826 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.008338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8391 %
Double Excitation Contribution : 4.1609 %
||T1||/||T2|| : 4.7993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.551544 |
| 2 3 | 2 1 | 65 | | -0.364428 |
| 3 2 | 1 1 | 33 | | -0.551544 |
| 3 2 | 2 1 | 34 | | 0.364428 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010131 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010131 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010131 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010131 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011285 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.008516 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.013904 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.012028 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008514 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.014824 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.014121 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021599 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.008329 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013117 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009248 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011012 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.023279 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.022810 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.032076 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.032088 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.023871 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.008597 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023836 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.017426 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012942 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012735 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020006 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016610 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015391 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011138 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.008395 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.008845 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.014824 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.012540 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018744 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.008239 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.008747 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.021148 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025389 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017635 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011012 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020386 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.019288 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026302 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.026134 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.018687 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018702 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013844 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010138 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009812 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013197 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015769 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.010100 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009163 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.016414 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013766 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012320 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.009026 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.008239 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.008747 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.021148 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011012 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023279 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.022810 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.032076 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032088 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.023871 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.008597 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.023836 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017426 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012942 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012735 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013197 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015769 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.010100 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009163 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014824 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.014121 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021599 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.020006 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016610 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015391 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011138 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.008395 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.025389 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017635 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.008516 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.013904 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.012028 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008514 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.008845 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011285 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013117 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009248 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011012 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020386 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.019288 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026302 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026134 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018687 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018702 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013844 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010138 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009812 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014824 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.012540 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018744 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.016414 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013766 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012320 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009026 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.008329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.008159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6636 %
Double Excitation Contribution : 4.3364 %
||T1||/||T2|| : 4.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.962363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.044440 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.045689 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.047484 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.056952 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.045689 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.047484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4088462725 11.1252730034
2 0.4135324191 11.2527895388
3 0.4439600276 12.0807668851
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.581632476290167
@@ 4 2 -106.576946329700135
@@ 4 3 -106.546518721169079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6470 %
Double Excitation Contribution (+/-): 0.3288 % / 1.0242 %
||T1||/||T2|| : 8.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.538153 |
| 2 3 | 2 1 | 65 | | -0.384324 |
| 3 2 | 1 1 | 33 | | 0.538153 |
| 3 2 | 2 1 | 34 | | -0.384324 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | 0.004871 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004936 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004936 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | 0.004871 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005510 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.005903 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.006796 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.005009 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005867 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007633 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007385 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011254 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.004719 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006404 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005315 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011264 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011068 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015613 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015651 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011679 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011660 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008533 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006348 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006233 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010586 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008775 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008183 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005955 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006173 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.005900 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005865 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009250 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008982 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010339 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.010697 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.012402 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007112 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008596 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005359 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009189 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.006894 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.009085 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009779 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012543 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010572 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012638 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007319 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009037 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007522 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009080 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.005631 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006727 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.004928 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004769 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006037 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007015 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007153 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008368 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005359 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.004855 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.006738 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008425 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005522 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007056 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005271 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006402 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | -0.004701 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008982 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010339 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005315 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011264 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011068 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015613 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015651 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011679 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011660 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008533 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006348 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006233 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006037 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007015 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007153 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008368 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005359 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.004855 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007633 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007385 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011254 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010586 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008775 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008183 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005955 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005631 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010697 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012402 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007112 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008596 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.005903 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.006796 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.005009 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005867 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005359 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006894 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009779 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005865 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007522 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005271 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005510 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004719 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006404 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009189 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.009085 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012543 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012638 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009037 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009080 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006727 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.004928 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004769 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006173 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005900 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009250 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008425 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007056 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006402 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | -0.004701 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010572 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.006738 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007319 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.004653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5790 %
Double Excitation Contribution (+/-): 0.3425 % / 1.0785 %
||T1||/||T2|| : 8.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.557285 |
| 2 3 | 2 1 | 65 | | -0.371216 |
| 3 2 | 1 1 | 33 | | -0.557285 |
| 3 2 | 2 1 | 34 | | 0.371216 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | (-) 92 | -0.005067 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005067 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005067 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | (-) 14339 | 0.005067 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005717 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006100 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007025 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.005186 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.006076 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.004901 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008688 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007697 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011388 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004889 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006632 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.006449 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012321 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.011751 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016429 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016308 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012164 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012115 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008862 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006589 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006470 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010406 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008637 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007976 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005793 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006180 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.005787 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006015 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009101 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009282 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010686 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011057 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012828 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007370 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008906 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005808 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009625 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.007365 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.009481 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010403 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.013033 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011197 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013098 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007725 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009324 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007920 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009373 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.005937 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006936 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005069 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004921 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005771 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006723 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006851 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008037 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005145 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.006799 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008131 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005633 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006813 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005303 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006140 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009282 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010686 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006449 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012321 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011751 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016429 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016308 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012164 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012115 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008862 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006589 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006470 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005771 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006723 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006851 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008037 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005145 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008688 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007697 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011388 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010406 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008637 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007976 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005793 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005937 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011057 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012828 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007370 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008906 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006100 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007025 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.005186 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.006076 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005808 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007365 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010403 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006015 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007920 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005303 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005717 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004889 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006632 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009625 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.009481 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013033 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013098 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009324 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009373 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006936 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005069 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004921 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006180 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.005787 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009101 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008131 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006813 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006140 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.004901 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011197 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.006799 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007725 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.4659 % / 1.1101 %
||T1||/||T2|| : 7.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.976205 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.028822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.9904787487762547
Iter. 1: Coupled cluster CC3 energy : -106.9996415544272850
Iter. 2: Coupled cluster CC3 energy : -106.9992108794612591
Iter. 3: Coupled cluster CC3 energy : -106.9992995155211588
Iter. 4: Coupled cluster CC3 energy : -106.9993460428025287
Iter. 5: Coupled cluster CC3 energy : -106.9993498326823271
Iter. 6: Coupled cluster CC3 energy : -106.9993452880048181
Iter. 7: Coupled cluster CC3 energy : -106.9993465018764311
Iter. 8: Coupled cluster CC3 energy : -106.9993470140925069
Iter. 9: Coupled cluster CC3 energy : -106.9993467404969607
Iter. 10: Coupled cluster CC3 energy : -106.9993468018944043
Iter. 11: Coupled cluster CC3 energy : -106.9993468065298572
CC3 energy converged to within 0.10D-07 is -106.999346806530
Final 2-norm of the CC vector function: 8.16269643D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7011215957
Total RSTAR energy: -106.9904787488
Total CC3 energy: -106.9993468065
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.382449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2620270098 7.1301176380
2 0.3448812893 9.3846972697
3 0.3803937221 10.3510397224
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.737319796695289
@@ 1 2 -106.654465517239302
@@ 1 3 -106.618953084455143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0888 %
Double Excitation Contribution : 7.9112 %
||T1||/||T2|| : 3.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.711987 |
| 1 1 | 3 2 | 59 | | -0.535534 |
| 1 1 | 6 2 | 62 | | -0.211998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.060574 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.191926
Printed all double excitations greater than 0.056254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3122 %
Double Excitation Contribution : 7.6878 %
||T1||/||T2|| : 3.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.797632 |
| 1 1 | 4 2 | 60 | | -0.409513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.067645 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068445 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056116 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9052
Printed all single excitations greater than 0.192158
Printed all double excitations greater than 0.055454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3173 %
Double Excitation Contribution : 7.6827 %
||T1||/||T2|| : 3.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.630862 |
| 1 1 | 3 2 | 59 | | 0.630080 |
| 1 1 | 6 2 | 62 | | 0.267437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | 0.017396 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017356 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019077 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019009 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013278 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.013000 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.022531 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.018768 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.024814 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.045881 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.012006 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.054072 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.031594 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.016804 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | 0.025949 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.015299 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.011437 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | 3627 | 0.018385 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.016790 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.022150 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | -0.011409 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.053994 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.051978 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.028679 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | -0.017403 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026289 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.014004 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.012596 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | 3629 | 0.018024 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.016139 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.020914 |
| 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | 0.011351 |
| 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.012279 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.013988 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022026 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.040952 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.038058 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.047872 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044726 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.029039 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.026751 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.019968 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.013916 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.019953 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.038362 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.034798 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.046960 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.041668 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.030735 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.026518 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.019746 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.014267 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.016468 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.013739 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.020635 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.016247 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014457 |
| 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | 0.011228 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | 6733 | 0.012624 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022026 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.040952 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.038058 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.047872 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044726 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.029039 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.026751 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.019968 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.013916 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.019953 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.038362 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.034798 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.046960 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.041668 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.030735 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.026518 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.019746 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.014267 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.016468 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.013739 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.020635 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.016247 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014457 |
| 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | 0.011228 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | 10794 | 0.012624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.011087
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= 0.380394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262031 7.130215
2 0.344883 9.384742
3 0.380398 10.351143
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.618949286887513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0942 %
Double Excitation Contribution : 7.9058 %
||T1||/||T2|| : 3.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.712004 |
| 1 1 | 3 2 | 59 | | -0.535553 |
| 1 1 | 6 2 | 62 | | -0.211998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.060542 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.191931
Printed all double excitations greater than 0.056235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3170 %
Double Excitation Contribution : 7.6830 %
||T1||/||T2|| : 3.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.797657 |
| 1 1 | 4 2 | 60 | | -0.409520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.067609 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068420 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056094 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3226 %
Double Excitation Contribution : 7.6774 %
||T1||/||T2|| : 3.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.630885 |
| 1 1 | 3 2 | 59 | | 0.630095 |
| 1 1 | 6 2 | 62 | | 0.267447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | 0.017392 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017353 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019073 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019007 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013277 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.013000 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.022509 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.018754 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.024799 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.045852 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.012001 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.054054 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.031588 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.016801 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | 0.025945 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.015299 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.011436 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | 3627 | 0.018384 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.016778 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.022133 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | -0.011405 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.053964 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.051962 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.028675 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | -0.017400 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026284 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.014004 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.012595 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | 3629 | 0.018024 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.016130 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.020907 |
| 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | 0.011349 |
| 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.012273 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.013985 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022011 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.040927 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.038037 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.047851 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044712 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.029032 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.026748 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.019967 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.013916 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.019940 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.038339 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.034780 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.046941 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.041655 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.030729 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.026515 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.019746 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.014267 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.016460 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.013733 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.020628 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.016243 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014453 |
| 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | 0.011227 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | 6733 | 0.012620 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022011 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.040927 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.038037 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.047851 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044712 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.029032 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.026748 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.019967 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.013916 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.019940 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.038339 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.034780 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.046941 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.041655 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.030729 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.026515 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.019746 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.014267 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.016460 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.013733 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.020628 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.016243 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014453 |
| 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | 0.011227 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | 10794 | 0.012620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.011083
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= 0.344883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262057 7.130940
2 0.344901 9.385225
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.654446137578375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1857 %
Double Excitation Contribution : 7.8143 %
||T1||/||T2|| : 3.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.712374 |
| 1 1 | 3 2 | 59 | | -0.535757 |
| 1 1 | 6 2 | 62 | | -0.212046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.059904 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.192027
Printed all double excitations greater than 0.055908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3997 %
Double Excitation Contribution : 7.6003 %
||T1||/||T2|| : 3.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.798028 |
| 1 1 | 4 2 | 60 | | -0.409628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.066984 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.068079 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.055649 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.055649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055137
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262124 7.132765
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.737222500164293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3809 %
Double Excitation Contribution : 7.6191 %
||T1||/||T2|| : 3.4821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.713042 |
| 1 1 | 3 2 | 59 | | -0.536274 |
| 1 1 | 6 2 | 62 | | -0.212308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.058537 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.057708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055205
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.381508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2587979421 7.0422502356
2 0.3408873062 9.2760154616
3 0.3795920050 10.3292238921
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.740548864416283
@@ 1 2 -106.658459500320561
@@ 1 3 -106.619754801493286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.9113 % / 1.9190 %
||T1||/||T2|| : 5.8593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.719966 |
| 1 1 | 3 2 | 59 | | -0.550952 |
| 1 1 | 6 2 | 62 | | -0.210039 |
| 1 1 | 7 2 | 63 | | -0.203306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007091 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007835 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009734 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007302 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010779 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008171 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007258 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007343 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.011112 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024664 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028976 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015880 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010055 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014978 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007833 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007513 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010090 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008963 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017163 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.021251 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011245 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007857 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011482 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007531 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008860 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007706 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010357 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012000 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019747 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023145 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017710 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019939 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024023 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028278 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020034 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023461 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015643 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018656 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012681 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015223 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009070 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011272 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008234 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007220 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008939 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014087 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017547 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012460 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014459 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017899 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021918 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014131 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017003 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012518 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015085 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009529 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011596 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006785 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008548 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006827 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.006770 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009024 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006918 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007330 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010357 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012000 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019747 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023145 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017710 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019939 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024023 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028278 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020034 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023461 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015643 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018656 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012681 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015223 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009070 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011272 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008234 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007220 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008939 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014087 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017547 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012460 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014459 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017899 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021918 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014131 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017003 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012518 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015085 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009529 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011596 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006785 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008548 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006827 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.006770 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009024 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006918 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2024 %
Double Excitation Contribution (+/-): 0.9220 % / 1.8757 %
||T1||/||T2|| : 5.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.788834 |
| 1 1 | 4 2 | 60 | | -0.426330 |
| 1 1 | 6 2 | 62 | | -0.212002 |
| 1 1 | 7 2 | 63 | | 0.211599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007420 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008440 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010572 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011745 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008321 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.014938 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007418 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.008330 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.015242 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007289 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.028111 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032711 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.019909 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010116 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.016006 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009551 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006900 |
| 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011753 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.007757 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008473 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.013742 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.016618 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009909 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.008574 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007910 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007071 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.011641 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.012550 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021517 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023432 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.020310 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.022667 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024436 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027653 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.023925 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.027406 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013994 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016908 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013855 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016452 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.010052 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012337 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.008578 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011047 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012183 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009107 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011596 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.013004 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.014693 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011604 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014138 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007833 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.009326 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.007244 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008735 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.006799 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007009 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007247 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.011641 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.012550 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021517 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023432 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.020310 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.022667 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024436 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027653 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.023925 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.027406 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013994 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016908 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013855 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016452 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.010052 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012337 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.008578 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011047 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012183 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009107 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011596 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.013004 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.014693 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011604 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014138 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007833 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.009326 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.007244 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008735 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.006799 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007009 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.006690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9649 %
Double Excitation Contribution (+/-): 0.9999 % / 2.0353 %
||T1||/||T2|| : 5.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.652518 |
| 1 1 | 3 2 | 59 | | 0.635104 |
| 1 1 | 6 2 | 62 | | 0.277164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007191 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009156 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.008546 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009958 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009473 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009160 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.022672 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.029600 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028373 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016172 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008839 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013579 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007820 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009524 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.008871 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.011829 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.021082 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.025681 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.014588 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.008586 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.013040 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.007172 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.009064 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.011639 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010778 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010537 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010979 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020083 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020588 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018462 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019531 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022950 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024315 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020714 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023105 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013021 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014868 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011879 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013806 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008547 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010313 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007198 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.009631 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010444 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.017127 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.019934 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015652 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017661 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.020082 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.024143 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.017989 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.020999 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012781 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015661 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.011093 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.013391 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007995 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.009966 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.007190 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | 0.007328 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | 0.008325 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007031 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.008670 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.010684 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | -0.007016 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.008426 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.007472 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.007303 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010537 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010979 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020083 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020588 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018462 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019531 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022950 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024315 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020714 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023105 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013021 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014868 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011879 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013806 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008547 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010313 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007198 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.009631 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010444 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.017127 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.019934 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015652 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017661 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.020082 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.024143 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.017989 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.020999 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012781 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015661 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.011093 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.013391 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007995 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.009966 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.007190 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | 0.007328 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | 0.008325 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007031 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.008670 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.010684 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | -0.007016 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.008426 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.007472 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.007303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.006969
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= 0.379592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258778 7.041700
2 0.340868 9.275483
3 0.379571 10.328650
Converged root to diff. 0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.619775904020827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.9113 % / 1.9191 %
||T1||/||T2|| : 5.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.719975 |
| 1 1 | 3 2 | 59 | | -0.550947 |
| 1 1 | 6 2 | 62 | | -0.210039 |
| 1 1 | 7 2 | 63 | | -0.203301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007091 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007835 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009734 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007301 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010779 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008171 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007259 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007343 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.011112 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024664 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028977 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015880 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010055 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014978 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007834 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007513 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010090 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008963 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.017163 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.021250 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011244 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007857 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011482 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007531 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008860 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007706 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010357 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012000 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019747 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023145 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017710 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019940 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024023 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028278 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020035 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023461 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015644 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018656 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012681 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015223 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009070 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011273 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008234 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007220 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008939 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014087 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017546 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012460 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014459 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017898 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021918 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014130 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017003 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012518 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015085 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009529 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011596 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006785 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008548 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006827 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.006770 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009024 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006918 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007330 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010357 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012000 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019747 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023145 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017710 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019940 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024023 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028278 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020035 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023461 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015644 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018656 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012681 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015223 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009070 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011273 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008234 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007220 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008939 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014087 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017546 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012460 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014459 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017898 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021918 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014130 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017003 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012518 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015085 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009529 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011596 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006785 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008548 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006827 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.006770 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009024 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006918 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2024 %
Double Excitation Contribution (+/-): 0.9220 % / 1.8756 %
||T1||/||T2|| : 5.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.788837 |
| 1 1 | 4 2 | 60 | | -0.426332 |
| 1 1 | 6 2 | 62 | | -0.211999 |
| 1 1 | 7 2 | 63 | | 0.211601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007420 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008441 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010572 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011745 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008321 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.014938 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007418 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.008330 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.015242 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007289 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.028111 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032711 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.019909 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010116 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.016006 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009552 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006900 |
| 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011753 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.007757 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008472 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.013742 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.016618 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009909 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.008574 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007910 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007071 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.011641 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.012550 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021517 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023432 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.020310 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.022667 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024436 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027653 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.023925 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.027406 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013994 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016908 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013855 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016452 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.010052 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012337 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.008578 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011047 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012183 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009107 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011596 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.013004 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.014693 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011604 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014138 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007833 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.009326 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.007244 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008735 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.006799 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007009 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007247 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.011641 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.012550 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021517 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023432 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.020310 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.022667 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024436 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027653 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.023925 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.027406 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013994 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016908 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013855 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016452 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.010052 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012337 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.008578 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011047 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012183 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009107 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011596 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.013004 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.014693 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011604 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014138 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007833 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.009326 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.007244 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008735 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.006799 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007009 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.006690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9649 %
Double Excitation Contribution (+/-): 0.9999 % / 2.0353 %
||T1||/||T2|| : 5.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.652509 |
| 1 1 | 3 2 | 59 | | 0.635111 |
| 1 1 | 6 2 | 62 | | 0.277165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007191 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009156 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.008546 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009958 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.009473 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009160 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.022672 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.029600 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028373 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016172 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.008839 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.013579 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007820 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.009524 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.008871 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.011829 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.021082 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.025681 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.014588 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.008586 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.013040 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.007172 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.009064 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.011639 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.010778 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010537 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010979 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020082 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.020588 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018462 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019531 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022950 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.024315 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020714 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023104 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013020 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014868 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011879 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013806 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008547 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010313 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.007198 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.009631 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010444 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.017127 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.019934 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015652 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017662 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.020083 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.024144 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.017989 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.021000 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012782 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015662 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.011093 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.013392 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007995 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.009966 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.007190 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | 0.007328 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | 0.008325 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007031 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.008671 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.010684 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | -0.007016 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.008426 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.007472 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.007303 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010537 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010979 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020082 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.020588 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018462 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019531 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022950 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.024315 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020714 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023104 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013020 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014868 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011879 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013806 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008547 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010313 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.007198 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.009631 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010444 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.017127 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.019934 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015652 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017662 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.020083 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.024144 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.017989 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.021000 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012782 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015662 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.011093 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.013392 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007995 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.009966 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.007190 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | 0.007328 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | 0.008325 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007031 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.008671 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.010684 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | -0.007016 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.008426 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.007472 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.007303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.006969
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= 0.340868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258791 7.042070
2 0.340879 9.275784
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.658468018842029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2086 %
Double Excitation Contribution (+/-): 0.8965 % / 1.8948 %
||T1||/||T2|| : 5.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.720096 |
| 1 1 | 3 2 | 59 | | -0.551009 |
| 1 1 | 6 2 | 62 | | -0.210007 |
| 1 1 | 7 2 | 63 | | -0.203389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007060 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007818 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009701 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007277 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010760 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008155 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007261 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007225 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010978 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024372 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028785 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015834 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.010020 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014945 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007828 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007509 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010101 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008854 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016968 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.021114 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011213 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007830 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011455 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007537 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008764 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007656 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010180 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011821 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019457 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.022850 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017482 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019716 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023770 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028018 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.019894 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023319 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015550 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018556 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012653 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015192 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009061 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011262 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008234 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007104 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008816 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013891 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017340 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012307 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014307 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017721 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021733 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014035 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016905 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012446 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.015010 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009505 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011572 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006776 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008539 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006751 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.006705 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008956 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006887 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007288 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010180 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011821 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019457 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.022850 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017482 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019716 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023770 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028018 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.019894 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023319 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015550 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018556 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012653 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015192 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009061 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011262 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008234 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007104 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008816 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013891 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017340 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012307 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014307 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017721 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021733 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014035 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016905 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012446 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.015010 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009505 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011572 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006776 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008539 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006751 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.006705 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008956 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006887 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.006683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2407 %
Double Excitation Contribution (+/-): 0.9072 % / 1.8522 %
||T1||/||T2|| : 5.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.788952 |
| 1 1 | 4 2 | 60 | | -0.426312 |
| 1 1 | 6 2 | 62 | | -0.212118 |
| 1 1 | 7 2 | 63 | | 0.211610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007391 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008425 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010538 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011726 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008324 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.014674 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007295 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.008224 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.014990 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007242 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.027793 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032513 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.019856 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010082 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | 0.015971 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009543 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.006897 |
| 1 1 1 1 | 29 2 2 2 | 85 58 | (-) 3628 | 0.011765 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.007639 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008370 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.013591 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.016522 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009885 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | -0.008556 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007871 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007044 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.011451 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.012372 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021212 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023139 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.020067 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.022433 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024177 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027398 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.023766 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.027249 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013907 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016818 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013822 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016419 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.010040 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012324 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.008578 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010906 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012046 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.008998 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011485 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012882 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.014572 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011532 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014064 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007788 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.009280 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.007227 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008718 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (+) 7083 | 0.006765 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.006979 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007222 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.011451 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.012372 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021212 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023139 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.020067 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.022433 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024177 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027398 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.023766 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.027249 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013907 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016818 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013822 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016419 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.010040 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012324 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.008578 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010906 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012046 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.008998 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011485 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012882 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.014572 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011532 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014064 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007788 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.009280 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.007227 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008718 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (+) 11237 | 0.006765 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.006979 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.006645
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258787 7.041948
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.740559962983752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2810 %
Double Excitation Contribution (+/-): 0.8685 % / 1.8505 %
||T1||/||T2|| : 5.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.720226 |
| 1 1 | 3 2 | 59 | | -0.551245 |
| 1 1 | 6 2 | 62 | | -0.210107 |
| 1 1 | 7 2 | 63 | | -0.203616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007004 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007785 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009640 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007236 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010723 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.008132 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007262 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007006 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010737 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.023826 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028423 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015745 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.009949 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.014878 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007808 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007495 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.010116 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008660 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016606 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020866 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011157 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007779 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011410 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.007550 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.008584 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007570 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009848 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011497 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018911 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.022313 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017058 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019307 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023284 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027538 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.019624 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023055 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015358 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018365 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.012586 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.015127 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009034 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011235 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008227 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.006875 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008589 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013515 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016963 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012017 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014028 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017382 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021397 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.013855 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016730 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.012306 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.014871 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009460 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011529 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.006759 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.008522 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006613 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008833 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006834 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007210 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009848 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011497 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018911 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.022313 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017058 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019307 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023284 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027538 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.019624 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023055 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015358 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018365 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.012586 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.015127 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009034 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011235 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008227 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.006875 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008589 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013515 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016963 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012017 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014028 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017382 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021397 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.013855 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016730 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.012306 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.014871 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009460 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011529 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.006759 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.008522 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006613 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008833 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006834 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.006596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.410270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3360528441 9.1444630545
2 0.3402349035 9.2582626821
3 0.4084056040 11.1132818036
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.663293962472366
@@ 2 2 -106.659111902981977
@@ 2 3 -106.590941202541288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5271 %
Double Excitation Contribution : 7.4729 %
||T1||/||T2|| : 3.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.209718 |
| 2 1 | 1 2 | 32 | | 0.725313 |
| 2 1 | 2 2 | 33 | | -0.490961 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.056500 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.060215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.192382
Printed all double excitations greater than 0.054673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6523 %
Double Excitation Contribution : 7.3477 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.687227 |
| 1 2 | 3 1 | 65 | | -0.507292 |
| 2 1 | 1 2 | 32 | | 0.233234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8874
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4085 %
Double Excitation Contribution : 7.5915 %
||T1||/||T2|| : 3.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.546421 |
| 2 1 | 2 2 | 33 | | 0.727543 |
| 2 1 | 4 2 | 35 | | 0.289542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058376 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.055649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055105
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= 0.408406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336055 9.144511
2 0.340232 9.258176
3 0.408409 11.113370
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.590937954781907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5313 %
Double Excitation Contribution : 7.4687 %
||T1||/||T2|| : 3.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.209757 |
| 2 1 | 1 2 | 32 | | 0.725317 |
| 2 1 | 2 2 | 33 | | -0.490969 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.056471 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.060196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.054658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6523 %
Double Excitation Contribution : 7.3477 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.687193 |
| 1 2 | 3 1 | 65 | | -0.507266 |
| 2 1 | 1 2 | 32 | | 0.233351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8874
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4132 %
Double Excitation Contribution : 7.5868 %
||T1||/||T2|| : 3.4901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.546440 |
| 2 1 | 2 2 | 33 | | 0.727559 |
| 2 1 | 4 2 | 35 | | 0.289548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058358 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.055630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055088
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= 0.340232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336069 9.144909
2 0.340229 9.258110
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.659117501173483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6802 %
Double Excitation Contribution : 7.3198 %
||T1||/||T2|| : 3.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.212560 |
| 2 1 | 1 2 | 32 | | 0.725132 |
| 2 1 | 2 2 | 33 | | -0.490699 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.055351 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.059528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.192541
Printed all double excitations greater than 0.054110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7830 %
Double Excitation Contribution : 7.2170 %
||T1||/||T2|| : 3.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.686970 |
| 1 2 | 3 1 | 65 | | -0.507008 |
| 2 1 | 1 2 | 32 | | 0.236237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.058559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8878
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336075 9.145072
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.663271598973125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6892 %
Double Excitation Contribution : 7.3108 %
||T1||/||T2|| : 3.5607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.212559 |
| 2 1 | 1 2 | 32 | | 0.725151 |
| 2 1 | 2 2 | 33 | | -0.490734 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.055292 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.059488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9047
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054077
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3341652890 9.0931000678
2 0.3369866344 9.1698727813
3 0.4072279532 11.0812362968
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.665181517561024
@@ 2 2 -106.662360172166586
@@ 2 3 -106.592118853285953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3014 %
Double Excitation Contribution (+/-): 0.7978 % / 1.9008 %
||T1||/||T2|| : 6.0047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.302881 |
| 1 2 | 3 1 | 65 | | 0.232586 |
| 2 1 | 1 2 | 32 | | 0.691953 |
| 2 1 | 2 2 | 33 | | -0.487818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006884 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009434 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007475 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010339 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007130 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010689 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012815 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021051 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015996 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019580 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020777 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025573 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020625 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023510 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013355 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016183 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012315 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014478 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008944 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010831 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007648 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010574 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011349 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019663 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021439 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018008 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019682 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022817 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025616 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020506 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023392 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013701 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016150 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012190 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014415 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008792 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010762 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007621 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017850 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019015 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010225 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009886 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006653 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013511 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007679 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012121 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011771 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017754 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013093 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014970 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009654 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012049 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008491 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009864 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007135 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009631 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009681 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008855 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012349 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010808 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008637 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007427 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006874 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007166 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008663 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006623 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.012084 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009675 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.012332 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008085 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.027032 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028760 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016331 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009247 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014180 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008019 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007093 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007373 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006847 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007492 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.013149 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014514 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011332 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012634 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015937 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017919 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012937 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015047 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010340 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011962 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008293 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009833 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007315 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007784 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009032 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006938 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007830 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009552 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011111 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007877 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009123 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007350 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007651 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006981 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009167 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009068 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006596 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009907 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008569 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008750 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010266 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007204 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009377 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007913 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.006571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5322 %
Double Excitation Contribution (+/-): 0.6959 % / 1.7719 %
||T1||/||T2|| : 6.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.653561 |
| 1 2 | 3 1 | 65 | | -0.491195 |
| 2 1 | 1 2 | 32 | | 0.335823 |
| 2 1 | 2 2 | 33 | | -0.215674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006630 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010148 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.007446 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009450 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010513 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012350 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009650 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011383 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006948 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007854 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007043 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009547 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010408 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008755 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009559 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011078 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012443 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009974 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011359 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006652 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007859 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007002 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008314 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007781 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006688 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.021055 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.011920 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.006978 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.010117 |
| 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006967 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010441 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020508 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018780 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.026418 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.023136 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018544 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.015959 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011223 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.008350 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006706 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011859 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008312 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006366 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007391 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011752 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014509 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010255 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012011 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015135 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018300 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011699 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013967 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.010683 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012690 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007971 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009693 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006787 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007435 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007569 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006807 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010189 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.006707 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.012861 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.013938 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.007947 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006881 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.006411 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.007061 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007941 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006616 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.008161 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008957 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007232 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008737 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010102 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016776 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019460 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014945 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016891 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.020615 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.023949 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.017000 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.019692 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.013498 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.015848 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010797 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.012930 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007606 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009101 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.006635 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.006558 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007275 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014777 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015088 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008037 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007698 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.007325 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.016945 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011224 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.006347 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.018479 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013001 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.009510 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006954 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.010179 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020931 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007317 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014702 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013313 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019542 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016473 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014381 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009008 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006833 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006372 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0984 %
Double Excitation Contribution (+/-): 0.9355 % / 1.9661 %
||T1||/||T2|| : 5.7848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.577823 |
| 2 1 | 2 2 | 33 | | 0.728920 |
| 2 1 | 4 2 | 35 | | 0.304056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009329 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.027574 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.019138 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015312 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017546 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022763 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021758 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.018555 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020919 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011306 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013037 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010421 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012386 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007506 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009270 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.009294 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009881 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016931 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018315 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016227 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017510 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019053 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021395 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018454 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020786 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010790 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012954 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010445 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012340 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007548 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009233 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007896 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027095 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029230 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016347 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009827 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014867 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007134 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010251 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012896 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.020275 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.019684 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019773 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016551 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026280 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.020597 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023458 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.013923 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017504 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012826 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.015055 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010016 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (+) 6035 | -0.006895 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007717 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.008032 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.007269 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.008291 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.009341 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010774 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007817 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006873 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007917 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.010236 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008589 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010383 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007560 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.023691 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.025111 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014784 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007640 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.011936 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007118 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.007073 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.009763 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007748 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010761 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.007359 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.009348 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011199 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008033 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010607 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011417 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019962 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021930 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.017803 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.019606 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023751 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026768 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.020354 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.023446 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014936 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017474 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012630 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014975 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.009093 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.011146 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008037 |
| 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007816 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009584 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.010440 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008578 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.011911 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.009473 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.012368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.006814
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= 0.407228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334149 9.092650
2 0.336972 9.169481
3 0.407228 11.081247
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.592118457714150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3013 %
Double Excitation Contribution (+/-): 0.7979 % / 1.9008 %
||T1||/||T2|| : 6.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.302604 |
| 1 2 | 3 1 | 65 | | 0.232379 |
| 2 1 | 1 2 | 32 | | 0.692120 |
| 2 1 | 2 2 | 33 | | -0.487875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006886 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009436 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007477 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010342 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007132 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010692 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012820 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021057 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.016001 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019585 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020783 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025580 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020630 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023516 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013359 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016187 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012318 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014481 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008946 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010834 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007650 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010577 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011352 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019669 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021445 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018013 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019687 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022823 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025623 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020511 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023399 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013704 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016154 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012193 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014418 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008794 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010765 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007623 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017851 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019016 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010226 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009887 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006654 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013511 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007678 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012122 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011772 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017755 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013094 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014972 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009656 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012050 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008492 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009865 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007137 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006571 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009622 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009672 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008847 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012338 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010798 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008629 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007420 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006868 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007160 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008656 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006617 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.012087 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009678 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.012336 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008087 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.027040 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028767 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016336 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009249 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014183 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008021 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007093 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007374 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006847 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007493 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.013150 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014515 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011333 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012635 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015938 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017921 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012938 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015048 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010341 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011963 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008294 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009834 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007316 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007777 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009024 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006932 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007823 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009543 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011101 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007870 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009115 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007343 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007645 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006975 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009160 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009060 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006590 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009910 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008569 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008750 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010258 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007198 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009368 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007907 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.006571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5322 %
Double Excitation Contribution (+/-): 0.6959 % / 1.7719 %
||T1||/||T2|| : 6.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.653606 |
| 1 2 | 3 1 | 65 | | -0.491233 |
| 2 1 | 1 2 | 32 | | 0.335705 |
| 2 1 | 2 2 | 33 | | -0.215613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006626 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010143 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.007442 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009446 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010508 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012345 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009645 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011378 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006945 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007851 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007040 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009543 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010403 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008750 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009555 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011073 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012437 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009969 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011355 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006649 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007856 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007000 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008313 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007780 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006687 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.021057 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.011921 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.006979 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.010118 |
| 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006968 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010442 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020509 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018781 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.026420 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.023138 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018546 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.015960 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011224 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.008351 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006707 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011860 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008313 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006367 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007392 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011753 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014510 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010256 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012012 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015136 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018302 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011700 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013968 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.010684 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012691 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007972 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009694 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006787 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007436 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007569 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006807 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010190 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.006708 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.012854 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.013932 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.007944 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006879 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.006411 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.007060 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007940 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006614 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.008162 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008958 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007232 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008738 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.010103 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016777 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019462 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014946 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016893 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.020617 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.023950 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.017002 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.019693 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.013499 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.015850 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010798 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.012931 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007606 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009102 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.006636 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.006558 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007275 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014778 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015089 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008037 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007699 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.007326 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.016946 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011225 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.006347 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.018480 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013002 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.009511 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006954 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.010180 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020933 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007318 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014703 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013314 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019544 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016474 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014382 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.009008 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006834 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006373 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1001 %
Double Excitation Contribution (+/-): 0.9349 % / 1.9650 %
||T1||/||T2|| : 5.7865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.577858 |
| 2 1 | 2 2 | 33 | | 0.728902 |
| 2 1 | 4 2 | 35 | | 0.304063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009323 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.027560 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.019128 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015304 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017538 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022755 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021752 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.018550 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020914 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011303 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013036 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010420 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012386 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007505 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009270 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.009289 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009875 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016923 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.018306 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016219 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017502 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019047 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021389 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018449 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020782 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010790 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012953 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010445 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012340 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007548 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009233 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007892 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027081 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029219 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016345 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009824 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014864 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007133 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010252 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012889 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.020266 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.019676 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019766 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.016545 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026271 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.020592 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023452 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.013921 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017500 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.012824 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.015054 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010014 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (+) 6035 | -0.006896 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007717 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.008031 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (+) 6061 | 0.007266 |
| 2 1 1 1 | 31 46 1 1 | 31 46 | (-) 6061 | -0.008289 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.009338 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010772 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007817 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (+) 6067 | 0.006872 |
| 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.007916 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.010229 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008582 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010375 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007557 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.023677 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.025103 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014783 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007640 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.011936 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007119 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.007070 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.009760 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | 0.007745 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.010758 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.007358 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.009347 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011199 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008033 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010602 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011411 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.019953 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.021919 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.017795 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.019597 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.023742 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.026759 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.020347 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.023440 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.014932 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017471 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.012628 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.014974 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.009091 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.011146 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008038 |
| 1 1 2 1 | 34 44 1 1 | 96 44 | (+) 5858 | -0.007813 |
| 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009583 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.010440 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.008579 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.011903 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.009468 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.012360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.006812
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= 0.336972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334163 9.093047
2 0.336930 9.168338
Converged root to diff. 0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.662416579188346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3644 %
Double Excitation Contribution (+/-): 0.7766 % / 1.8590 %
||T1||/||T2|| : 6.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.306714 |
| 1 2 | 3 1 | 65 | | 0.235458 |
| 2 1 | 1 2 | 32 | | 0.690375 |
| 2 1 | 2 2 | 33 | | -0.486641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006820 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009357 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007432 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010283 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007116 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010369 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012465 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020530 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015620 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019166 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020342 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025098 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020328 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023210 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013172 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015986 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012230 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014386 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008901 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010781 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007625 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010242 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011034 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019118 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020912 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.017575 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019262 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022333 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025133 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020207 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023090 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013512 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015951 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012106 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014323 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008750 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010713 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007598 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017492 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018779 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010155 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006568 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009826 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006647 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013216 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007518 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011886 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011560 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017477 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012922 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014799 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009538 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011921 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008434 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009805 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007064 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006499 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009635 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009660 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008845 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012368 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010861 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008691 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007500 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006836 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007144 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008661 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006645 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.011692 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009396 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.011956 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007943 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.026422 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028370 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016211 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009167 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014090 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007985 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007056 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007340 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006652 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007309 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012827 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014205 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011080 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012389 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015642 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017628 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012764 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014870 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010214 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011831 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008238 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009775 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007283 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007703 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008972 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006885 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007792 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009514 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011097 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007888 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009151 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007383 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007579 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006989 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009045 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009045 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006582 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009900 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008340 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008532 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010159 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007195 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006500 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009395 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007953 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5832 %
Double Excitation Contribution (+/-): 0.6793 % / 1.7375 %
||T1||/||T2|| : 6.3543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.652228 |
| 1 2 | 3 1 | 65 | | -0.490157 |
| 2 1 | 1 2 | 32 | | 0.339332 |
| 2 1 | 2 2 | 33 | | -0.218119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006528 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010014 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.007363 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009366 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010418 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012270 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.009634 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011381 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.006935 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007857 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007088 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009402 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010283 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.008654 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009476 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010982 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012365 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009954 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011356 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006644 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007862 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007047 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007273 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008328 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007755 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006704 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | -0.020761 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.011828 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.006922 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | -0.010057 |
| 2 1 1 1 | 19 26 1 2 | 19 82 | (-) 10873 | -0.006966 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.010212 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020132 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.018477 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.026067 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.022914 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018389 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.015882 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011184 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.008330 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006675 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011803 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008283 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006350 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007223 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011475 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014227 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.010038 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.011794 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.014876 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018038 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011553 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.013817 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.010568 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.012572 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007925 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009643 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006762 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007237 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007471 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006770 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010100 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.006651 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.012728 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.013924 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.007989 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006925 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.006363 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.007028 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.007922 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.006630 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.008103 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008914 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007231 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.008491 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.009860 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016366 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.019057 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.014620 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.016571 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.020241 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.023577 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.016778 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.019468 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.013343 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.015691 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010732 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.012860 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007575 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009067 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.006620 |
| 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | -0.006303 |
| 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | 0.007037 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014437 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.014891 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.007979 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.007654 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.007237 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.016482 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.010925 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.006292 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | -0.018180 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.012799 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.009144 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006718 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.009835 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020428 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007159 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014444 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.013106 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019293 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016321 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.014266 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | -0.008949 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.006791 |
| 2 2 1 2 | 23 7 1 1 | 23 119 | (-) 15835 | -0.006350 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.006218
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334180 9.093491
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.665167163512791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3670 %
Double Excitation Contribution (+/-): 0.7758 % / 1.8572 %
||T1||/||T2|| : 6.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.306705 |
| 1 2 | 3 1 | 65 | | 0.235461 |
| 2 1 | 1 2 | 32 | | 0.690358 |
| 2 1 | 2 2 | 33 | | -0.486670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006815 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009352 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007426 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010277 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007112 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.010359 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012454 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020512 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.015606 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019149 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.020328 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025082 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.020317 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023198 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.013168 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015981 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012226 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014382 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008898 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010779 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007624 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.010233 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.011023 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.019103 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020893 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.017562 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019246 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022320 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025118 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020197 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023078 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013508 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015947 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012102 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014320 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008747 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010710 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007597 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017480 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018770 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010152 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006565 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009822 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006645 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013208 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007512 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011879 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011551 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017467 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012914 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014792 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009532 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011916 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008431 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009802 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007062 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006499 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.009630 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009654 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008838 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.012361 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010857 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.008689 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.007499 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.006832 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007140 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008657 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006644 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.011680 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009387 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.011945 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007935 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.026400 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028352 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016205 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.009163 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.014085 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007984 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007052 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007338 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.006649 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007304 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012820 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.014195 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011076 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012383 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.015634 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.017619 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012759 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014864 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010210 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.011827 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008235 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009772 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007281 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007698 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008965 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006880 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007788 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.009509 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.011091 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.007884 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.009148 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.007381 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.007575 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.006986 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.009037 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.009041 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.006579 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.009898 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.008334 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.008525 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.010152 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.007192 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006496 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.009391 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.007951 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.006896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.006491
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.410270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3360528441 9.1444630545
2 0.3402349035 9.2582626821
3 0.4084056040 11.1132818036
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.663293962472366
@@ 3 2 -106.659111902981962
@@ 3 3 -106.590941202541302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5271 %
Double Excitation Contribution : 7.4729 %
||T1||/||T2|| : 3.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.209718 |
| 3 1 | 1 2 | 32 | | 0.725313 |
| 3 1 | 2 2 | 33 | | -0.490961 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.056500 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.060215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.192382
Printed all double excitations greater than 0.054673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6523 %
Double Excitation Contribution : 7.3477 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.687227 |
| 1 3 | 3 1 | 81 | | -0.507292 |
| 3 1 | 1 2 | 32 | | 0.233234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8874
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4085 %
Double Excitation Contribution : 7.5915 %
||T1||/||T2|| : 3.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.546421 |
| 3 1 | 2 2 | 33 | | 0.727543 |
| 3 1 | 4 2 | 35 | | 0.289542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058376 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.055649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055105
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= 0.408406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336055 9.144511
2 0.340232 9.258176
3 0.408409 11.113370
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.590937954781921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5313 %
Double Excitation Contribution : 7.4687 %
||T1||/||T2|| : 3.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.209757 |
| 3 1 | 1 2 | 32 | | 0.725317 |
| 3 1 | 2 2 | 33 | | -0.490969 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.056471 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.060196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.054658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6523 %
Double Excitation Contribution : 7.3477 %
||T1||/||T2|| : 3.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.687193 |
| 1 3 | 3 1 | 81 | | -0.507266 |
| 3 1 | 1 2 | 32 | | 0.233351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8874
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4132 %
Double Excitation Contribution : 7.5868 %
||T1||/||T2|| : 3.4901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.546440 |
| 3 1 | 2 2 | 33 | | 0.727559 |
| 3 1 | 4 2 | 35 | | 0.289548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.058358 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.055630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055088
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= 0.340232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336069 9.144909
2 0.340229 9.258110
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.659117501173469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6802 %
Double Excitation Contribution : 7.3198 %
||T1||/||T2|| : 3.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.212560 |
| 3 1 | 1 2 | 32 | | 0.725132 |
| 3 1 | 2 2 | 33 | | -0.490699 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.055351 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.059528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.192541
Printed all double excitations greater than 0.054110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7830 %
Double Excitation Contribution : 7.2170 %
||T1||/||T2|| : 3.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.686970 |
| 1 3 | 3 1 | 81 | | -0.507008 |
| 3 1 | 1 2 | 32 | | 0.236237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.058559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8878
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336075 9.145072
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.663271598973125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6892 %
Double Excitation Contribution : 7.3108 %
||T1||/||T2|| : 3.5607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.212559 |
| 3 1 | 1 2 | 32 | | 0.725151 |
| 3 1 | 2 2 | 33 | | -0.490734 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.055292 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.059488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9047
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054077
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3341652890 9.0931000678
2 0.3369866344 9.1698727813
3 0.4072279532 11.0812362968
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.665181517561024
@@ 3 2 -106.662360172166572
@@ 3 3 -106.592118853285967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3014 %
Double Excitation Contribution (+/-): 0.7978 % / 1.9008 %
||T1||/||T2|| : 6.0047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.302881 |
| 1 3 | 3 1 | 81 | | 0.232586 |
| 3 1 | 1 2 | 32 | | 0.691953 |
| 3 1 | 2 2 | 33 | | -0.487818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006884 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009434 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007475 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010339 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007130 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011349 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021439 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019682 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025616 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023392 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016150 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014415 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010762 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007621 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010689 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012815 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021051 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015996 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019580 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020777 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025573 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020625 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023510 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013355 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016183 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012315 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014478 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008944 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010831 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007648 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017850 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019015 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010225 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009886 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006653 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007492 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014514 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012634 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017919 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015047 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011962 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009833 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007135 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009032 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007830 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011111 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009123 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007350 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009681 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008855 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012349 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010808 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008637 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007427 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007651 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006981 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006853 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007315 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009167 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.012084 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009675 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.012332 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008085 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.027032 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028760 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016331 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009247 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014180 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008019 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009907 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007093 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008569 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008750 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013511 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007679 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012121 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011771 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017754 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013093 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014970 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009654 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012049 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008491 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009864 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007373 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010266 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009631 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006874 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008663 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006623 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007204 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009377 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007913 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009068 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006596 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020506 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013701 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012190 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008792 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006847 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.013149 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011332 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015937 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012937 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010340 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008293 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010574 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019663 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.018008 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022817 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006938 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007877 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007784 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009552 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.006571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5322 %
Double Excitation Contribution (+/-): 0.6959 % / 1.7719 %
||T1||/||T2|| : 6.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.653561 |
| 1 3 | 3 1 | 81 | | -0.491195 |
| 3 1 | 1 2 | 32 | | 0.335823 |
| 3 1 | 2 2 | 33 | | -0.215674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010408 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009559 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012443 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011359 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007859 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007002 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006630 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010148 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007446 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009450 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010513 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012350 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009650 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011383 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006948 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007854 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007043 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008314 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006411 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007941 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006616 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.008161 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008957 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010102 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019460 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016891 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.023949 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.019692 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.015848 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.012930 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009101 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.006635 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010441 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020508 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018780 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.026418 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.023136 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018544 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.015959 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011223 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.008350 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.006558 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007275 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014777 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015088 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008037 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007698 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014381 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011859 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008312 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006366 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007435 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.006347 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007232 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.016945 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011224 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.012861 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.013938 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.007947 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006881 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007781 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006688 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006372 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.009510 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006954 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.010179 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020931 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.021055 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.011920 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.006978 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.010117 |
| 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006967 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006706 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007391 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014509 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012011 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018300 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013967 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012690 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009693 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006787 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007317 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014702 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013313 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019542 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016473 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007569 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.007325 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.018479 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013001 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006807 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010189 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.006707 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009008 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006833 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006372 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009974 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006652 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.007061 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009547 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008755 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011078 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014945 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.017000 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011699 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010797 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007971 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008737 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010255 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.013498 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.010683 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007606 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016776 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011752 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.020615 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0984 %
Double Excitation Contribution (+/-): 0.9355 % / 1.9661 %
||T1||/||T2|| : 5.7848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.577823 |
| 3 1 | 2 2 | 33 | | 0.728920 |
| 3 1 | 4 2 | 35 | | 0.304056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009881 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018315 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017510 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021395 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020786 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012954 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012340 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009233 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009329 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.027574 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.019138 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015312 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017546 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022763 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021758 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018555 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020919 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011306 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013037 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010421 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012386 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007506 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009270 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007896 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027095 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029230 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016347 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009827 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014867 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007134 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010251 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011417 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021930 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019606 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026768 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023446 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017474 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014975 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010774 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007817 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007917 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010016 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (+) 6066 | -0.006895 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007717 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.008032 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011146 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008037 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.010236 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008589 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010383 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007560 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.023691 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.025111 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014784 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007640 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.011936 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007118 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008578 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.007073 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.009763 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007748 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010761 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.007359 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.011911 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.009473 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.012368 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012896 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.020275 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.019684 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.019773 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016551 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.026280 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.020597 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.023458 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.013923 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017504 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012826 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.015055 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.009348 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.011199 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008033 |
| 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007816 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009584 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.010440 |
| 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.008291 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018454 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010790 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010445 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007548 |
| 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.007269 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.009341 |
| 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006873 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010607 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019962 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.017803 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023751 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.020354 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014936 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012630 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.009093 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.009294 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016931 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.016227 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.019053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.006814
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= 0.407228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334149 9.092650
2 0.336972 9.169481
3 0.407228 11.081247
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.592118457714164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3013 %
Double Excitation Contribution (+/-): 0.7979 % / 1.9008 %
||T1||/||T2|| : 6.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.302604 |
| 1 3 | 3 1 | 81 | | 0.232379 |
| 3 1 | 1 2 | 32 | | 0.692120 |
| 3 1 | 2 2 | 33 | | -0.487875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006886 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009436 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007477 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010342 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007132 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011352 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.021445 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019687 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025623 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023399 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.016154 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014418 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010765 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007623 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010692 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012820 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.021057 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.016001 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019585 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020783 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025580 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020630 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023516 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013359 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.016187 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012318 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014481 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008946 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010834 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007650 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017851 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.019016 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010226 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006621 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009887 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006654 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007493 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014515 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012635 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017921 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015048 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011963 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009834 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007137 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006571 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009024 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007823 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011101 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009115 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007343 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009672 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008847 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012338 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010798 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008629 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007420 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007645 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006975 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006847 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007316 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009160 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.012087 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009678 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.012336 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008087 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.027040 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028767 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016336 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009249 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014183 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008021 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009910 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007093 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008569 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008750 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013511 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007678 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012122 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011772 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017755 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013094 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014972 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009656 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012050 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008492 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009865 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007374 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010258 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009622 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006868 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008656 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006617 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007198 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009368 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007907 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009060 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006590 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020511 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013704 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012193 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008794 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006847 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.013150 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011333 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015938 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012938 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010341 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008294 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010577 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019669 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.018013 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022823 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006932 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007870 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007777 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009543 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.006571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5322 %
Double Excitation Contribution (+/-): 0.6959 % / 1.7719 %
||T1||/||T2|| : 6.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.653606 |
| 1 3 | 3 1 | 81 | | -0.491233 |
| 3 1 | 1 2 | 32 | | 0.335705 |
| 3 1 | 2 2 | 33 | | -0.215613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010403 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009555 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012437 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011355 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007856 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007000 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006626 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010143 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007442 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009446 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010508 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012345 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009645 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011378 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006945 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007851 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007040 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007323 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008313 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006411 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007940 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006614 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.008162 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008958 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.010103 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019462 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016893 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.023950 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.019693 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.015850 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.012931 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009102 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.006636 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010442 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020509 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018781 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.026420 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.023138 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018546 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.015960 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011224 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.008351 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.006558 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007275 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014778 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015089 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008037 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007699 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014382 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011860 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008313 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006367 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007436 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.006347 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007232 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.016946 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011225 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.012854 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.013932 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.007944 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006879 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007780 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006687 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006373 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.009511 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006954 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.010180 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020933 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.021057 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.011921 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.006979 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.010118 |
| 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006968 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006707 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007392 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014510 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012012 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018302 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013968 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012691 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009694 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006787 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007318 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014703 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013314 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019544 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016474 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007569 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.007326 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.018480 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013002 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006807 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010190 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.006708 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.009008 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006834 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006373 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009969 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006649 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.007060 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009543 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008750 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.011073 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014946 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.017002 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011700 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010798 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007972 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008738 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010256 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.013499 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.010684 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007606 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016777 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011753 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.020617 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1001 %
Double Excitation Contribution (+/-): 0.9349 % / 1.9650 %
||T1||/||T2|| : 5.7865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.577858 |
| 3 1 | 2 2 | 33 | | 0.728902 |
| 3 1 | 4 2 | 35 | | 0.304063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008053 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008805 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009875 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.018306 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017502 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.021389 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020782 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012953 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012340 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009233 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009323 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.027560 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.019128 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015304 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017538 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022755 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.021752 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018550 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020914 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011303 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013036 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010420 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012386 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007505 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009270 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007892 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.027081 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029219 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.016345 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.009824 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.014864 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008073 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007133 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.010252 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011411 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.021919 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.019597 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.026759 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.023440 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017471 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.014974 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.010772 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.007817 |
| 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.007916 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.010014 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (+) 6066 | -0.006896 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.007717 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.008031 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011146 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008038 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.010229 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008582 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010375 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007557 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.023677 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.025103 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014783 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007640 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.011936 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007119 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.008579 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.007070 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.009760 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | 0.007745 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.010758 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.007358 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.011903 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.009468 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.012360 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.012889 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.020266 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.019676 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.019766 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.016545 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.026271 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.020592 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.023452 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.013921 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017500 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.012824 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.015054 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.009347 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.011199 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008033 |
| 1 1 3 1 | 49 44 1 1 | 127 44 | (+) 5889 | -0.007813 |
| 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009583 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.010440 |
| 1 1 3 1 | 56 45 1 1 | 134 45 | (-) 6030 | -0.008289 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018449 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010790 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010445 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007548 |
| 4 2 1 1 | 7 20 2 2 | 23 51 | (+) 28039 | -0.007266 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.009338 |
| 4 2 1 1 | 13 20 2 2 | 29 51 | (+) 28045 | -0.006872 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010602 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.019953 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.017795 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.023742 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.020347 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.014932 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.012628 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.009091 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.009289 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.016923 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.016219 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.019047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.006812
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= 0.336972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334163 9.093047
2 0.336930 9.168338
Converged root to diff. 0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.662416579188331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3644 %
Double Excitation Contribution (+/-): 0.7766 % / 1.8590 %
||T1||/||T2|| : 6.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.306714 |
| 1 3 | 3 1 | 81 | | 0.235458 |
| 3 1 | 1 2 | 32 | | 0.690375 |
| 3 1 | 2 2 | 33 | | -0.486641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006820 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009357 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007432 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010283 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007116 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011034 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020912 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019262 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025133 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023090 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015951 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014323 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010713 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007598 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010369 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012465 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020530 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015620 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019166 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020342 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025098 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020328 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023210 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013172 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015986 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012230 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014386 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008901 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010781 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007625 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017492 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018779 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010155 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006568 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009826 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006647 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007309 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014205 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012389 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017628 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014870 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011831 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009775 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007064 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006499 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008972 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007792 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011097 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009151 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007383 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009660 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008845 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012368 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010861 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008691 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007500 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007579 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006989 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006898 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007283 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009045 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.011692 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009396 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.011956 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007943 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.026422 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028370 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016211 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009167 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014090 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007985 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009900 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007056 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008340 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008532 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013216 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007518 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011886 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011560 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017477 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012922 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014799 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009538 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.011921 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008434 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009805 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007340 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010159 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009635 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006836 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008661 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006645 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007195 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006500 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009395 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007953 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009045 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006582 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020207 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013512 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012106 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008750 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006652 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012827 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011080 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015642 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012764 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010214 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008238 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010242 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019118 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.017575 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022333 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006885 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007888 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007703 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009514 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5832 %
Double Excitation Contribution (+/-): 0.6793 % / 1.7375 %
||T1||/||T2|| : 6.3543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.652228 |
| 1 3 | 3 1 | 81 | | -0.490157 |
| 3 1 | 1 2 | 32 | | 0.339332 |
| 3 1 | 2 2 | 33 | | -0.218119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010283 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.009476 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.012365 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.011356 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007862 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.007047 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006528 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010014 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007363 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.009366 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010418 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.012270 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.009634 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.011381 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.006935 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007857 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.007088 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007273 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.008328 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006363 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.007922 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.006630 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.008103 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008914 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.009860 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.019057 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.016571 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.023577 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.019468 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.015691 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.012860 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009067 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.006620 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.010212 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020132 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.018477 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.026067 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.022914 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018389 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.015882 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011184 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.008330 |
| 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | -0.006303 |
| 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | 0.007037 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014437 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.014891 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.007979 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.007654 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.014266 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011803 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008283 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006350 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007237 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.006292 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007231 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.016482 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.010925 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.012728 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.013924 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.007989 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006925 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.007755 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.006704 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006350 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.009144 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006718 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.009835 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020428 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | -0.020761 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.011828 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.006922 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | -0.010057 |
| 1 1 3 1 | 45 46 1 2 | 123 102 | (-) 13657 | -0.006966 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006675 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007223 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014227 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.011794 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018038 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.013817 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.012572 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009643 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006762 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007159 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014444 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.013106 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019293 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016321 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007471 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.007237 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | -0.018180 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.012799 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006770 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010100 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.006651 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | -0.008949 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.006791 |
| 1 2 3 2 | 49 27 1 1 | 127 139 | (-) 18619 | 0.006350 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.009954 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.006644 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.007028 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009402 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.008654 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.010982 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.014620 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.016778 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011553 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010732 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007925 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.008491 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.010038 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.013343 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.010568 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007575 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016366 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011475 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.020241 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.014876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.006218
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334180 9.093491
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.665167163512777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3670 %
Double Excitation Contribution (+/-): 0.7758 % / 1.8572 %
||T1||/||T2|| : 6.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.306705 |
| 1 3 | 3 1 | 81 | | 0.235461 |
| 3 1 | 1 2 | 32 | | 0.690358 |
| 3 1 | 2 2 | 33 | | -0.486670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.006815 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.009352 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007426 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010277 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.007112 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.011023 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.020893 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.019246 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.025118 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.023078 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.015947 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014320 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010710 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007597 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.010359 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012454 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.020512 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015606 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.019149 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.020328 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.025082 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.020317 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.023198 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.013168 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.015981 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012226 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014382 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008898 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010779 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007624 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017480 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.018770 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010152 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.006565 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.009822 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.006645 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007304 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014195 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012383 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.017619 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014864 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.011827 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009772 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.007062 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006499 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008965 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007788 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.011091 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.009148 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.007381 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009654 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008838 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.012361 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010857 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.008689 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.007499 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.007575 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.006986 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.006896 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007281 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.009037 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.011680 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009387 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.011945 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007935 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.026400 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028352 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016205 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.009163 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.014085 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007984 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.009898 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007052 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.008334 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.008525 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013208 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007512 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011879 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011551 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.017467 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012914 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014792 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009532 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.011916 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008431 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009802 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007338 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.010152 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.009630 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.006832 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008657 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006644 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.007192 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006496 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.009391 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.007951 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.009041 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.006579 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.020197 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.013508 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012102 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008747 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.006649 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012820 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011076 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.015634 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012759 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010210 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008235 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.010233 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.019103 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.017562 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022320 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006880 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.007884 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007698 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.009509 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.006491
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.443801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4122610915 11.2181949564
2 0.4137742435 11.2593699169
3 0.4417527119 12.0207027699
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.587085715003113
@@ 4 2 -106.585572562999957
@@ 4 3 -106.557594094606500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0154 %
Double Excitation Contribution : 6.9846 %
||T1||/||T2|| : 3.6493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540095 |
| 2 3 | 2 1 | 65 | | -0.362597 |
| 3 2 | 1 1 | 33 | | 0.540095 |
| 3 2 | 2 1 | 34 | | -0.362597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013413 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016166 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011906 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012960 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023739 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020733 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029512 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010680 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014648 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018723 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035246 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032645 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043538 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039972 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028903 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026319 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018584 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013380 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012322 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025047 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020384 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017264 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012112 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012983 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018571 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026374 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016738 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012949 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.017186 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.036054 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035822 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021650 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017740 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032217 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029381 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038052 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034349 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023792 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021235 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015077 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010577 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010717 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011251 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021993 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021990 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012336 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010730 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021238 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017438 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014031 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016738 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012949 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017186 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036054 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018723 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035246 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032645 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043538 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039972 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028903 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026319 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018584 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013380 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012322 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010717 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011251 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021993 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021990 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012336 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010730 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023739 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020733 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029512 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025047 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020384 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017264 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012112 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035822 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021650 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016166 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011906 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012983 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013413 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014648 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017740 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032217 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029381 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038052 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034349 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023792 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021235 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015077 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010577 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022271 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018571 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026374 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021238 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017438 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014031 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012960 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.010571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1814 %
Double Excitation Contribution : 6.8186 %
||T1||/||T2|| : 3.6967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.543609 |
| 2 3 | 2 1 | 65 | | -0.359786 |
| 3 2 | 1 1 | 33 | | -0.543609 |
| 3 2 | 2 1 | 34 | | 0.359786 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010654 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010654 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010654 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010654 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013472 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010616 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016261 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011975 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021786 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019673 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028517 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014726 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.017766 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.034683 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032484 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043442 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.040064 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028931 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026397 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018638 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013418 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012370 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024454 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.019937 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016944 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011884 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012686 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021786 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018290 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025990 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016875 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013038 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017327 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.036301 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.036052 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021791 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017766 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.032320 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029512 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038259 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034580 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.023962 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021395 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015196 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010672 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.010689 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011220 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021811 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.021784 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012214 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010632 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021079 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017321 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013966 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016875 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013038 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017327 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036301 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017766 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.034683 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032484 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043442 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.040064 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028931 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026397 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018638 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013418 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012370 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010689 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011220 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021811 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021784 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012214 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010632 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021786 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019673 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028517 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024454 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019937 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016944 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011884 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.036052 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021791 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.010616 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016261 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011975 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012686 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013472 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014726 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017766 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032320 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029512 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038259 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034580 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023962 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021395 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015196 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010672 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021786 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018290 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025990 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021079 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017321 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193061
Printed all double excitations greater than 0.010445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3686 %
Double Excitation Contribution : 7.6314 %
||T1||/||T2|| : 3.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.945580 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.071852 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.057568 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.069582 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.064013 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.077532 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.057568 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.069582 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.064013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.055250
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= 0.441753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412261 11.218197
2 0.413775 11.259384
3 0.441756 12.020789
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.557590935875538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0191 %
Double Excitation Contribution : 6.9809 %
||T1||/||T2|| : 3.6503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540118 |
| 2 3 | 2 1 | 65 | | -0.362588 |
| 3 2 | 1 1 | 33 | | 0.540118 |
| 3 2 | 2 1 | 34 | | -0.362588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013409 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016164 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011908 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012955 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023728 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020725 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029503 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010679 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014645 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018714 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035231 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032632 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043525 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039962 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028900 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026318 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018585 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013381 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012324 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025041 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020380 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017262 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012112 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012977 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022262 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018564 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026365 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016725 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012941 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.017173 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.036034 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035810 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021646 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017730 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032203 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029369 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038040 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034340 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023788 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021234 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015077 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010578 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010711 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011245 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021983 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021983 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012333 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010727 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021233 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017434 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014029 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016725 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012941 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017173 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036034 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018714 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035231 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032632 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043525 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039962 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028900 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026318 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018585 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013381 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012324 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010711 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011245 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021983 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021983 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012333 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010727 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023728 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020725 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029503 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025041 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020380 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017262 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012112 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035810 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021646 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016164 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011908 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012977 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013409 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014645 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017730 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032203 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029369 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038040 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034340 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023788 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021234 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015077 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010578 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022262 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018564 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026365 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021233 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017434 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014029 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012955 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.192893
Printed all double excitations greater than 0.010569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1852 %
Double Excitation Contribution : 6.8148 %
||T1||/||T2|| : 3.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.543627 |
| 2 3 | 2 1 | 65 | | -0.359782 |
| 3 2 | 1 1 | 33 | | -0.543627 |
| 3 2 | 2 1 | 34 | | 0.359782 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010653 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010653 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010653 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010653 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013469 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010614 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016259 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011977 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021777 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019665 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028507 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014724 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.017756 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.034666 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032470 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043430 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.040055 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028927 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026396 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018638 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013419 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012371 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024447 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.019932 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016941 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011883 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012681 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021777 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018283 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025981 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016861 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013030 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017312 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.036280 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.036039 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021788 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017756 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.032305 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029498 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038247 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034570 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.023959 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021395 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015196 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010673 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.010682 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011213 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021800 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.021776 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012211 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010629 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021073 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017317 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013964 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016861 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013030 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017312 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.036280 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017756 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.034666 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032470 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043430 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.040055 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028927 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026396 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018638 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013419 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012371 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010682 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011213 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021800 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021776 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012211 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010629 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021777 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019665 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028507 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024447 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019932 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016941 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011883 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.036039 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021788 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.010614 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016259 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011977 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012681 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013469 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014724 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017756 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032305 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029498 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038247 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034570 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023959 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021395 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015196 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010673 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021777 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018283 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025981 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021073 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017317 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193065
Printed all double excitations greater than 0.010442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3734 %
Double Excitation Contribution : 7.6266 %
||T1||/||T2|| : 3.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.945607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.071814 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.057538 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.069554 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.063994 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.077509 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.057538 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.069554 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.063994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192222
Printed all double excitations greater than 0.055232
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= 0.413775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412253 11.217981
2 0.413764 11.259086
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.585583011108497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0681 %
Double Excitation Contribution : 6.9319 %
||T1||/||T2|| : 3.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540313 |
| 2 3 | 2 1 | 65 | | -0.362633 |
| 3 2 | 1 1 | 33 | | 0.540313 |
| 3 2 | 2 1 | 34 | | -0.362633 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010567 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010567 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013385 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016144 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011922 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012902 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023623 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020633 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029399 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010660 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014634 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018599 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035031 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032465 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043347 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039855 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028838 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026300 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018582 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013385 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012339 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024978 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020337 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017247 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012106 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012913 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022145 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018465 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026255 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016520 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012800 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.016980 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.035735 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035647 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021601 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017597 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.031977 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029184 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037844 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034223 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023722 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021214 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015073 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010582 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010601 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011140 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021820 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021891 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012307 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010712 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021167 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017388 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014013 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016520 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012800 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.016980 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035735 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018599 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035031 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032465 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043347 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039855 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028838 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026300 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018582 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013385 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012339 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010601 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011140 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021820 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021891 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012307 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010712 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023623 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020633 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029399 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024978 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020337 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017247 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012106 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035647 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021601 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016144 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011922 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012913 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013385 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014634 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017597 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031977 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029184 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037844 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034223 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023722 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021214 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015073 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010582 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022145 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018465 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026255 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021167 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017388 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014013 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012902 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.010531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2346 %
Double Excitation Contribution : 6.7654 %
||T1||/||T2|| : 3.7123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.543821 |
| 2 3 | 2 1 | 65 | | -0.359830 |
| 3 2 | 1 1 | 33 | | -0.543821 |
| 3 2 | 2 1 | 34 | | 0.359830 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | 0.010653 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010653 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010653 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010653 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013445 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010590 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016240 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011991 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021656 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019571 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028403 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014713 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.017619 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.034455 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032300 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043249 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039947 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.028866 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026378 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.018636 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013424 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012386 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024386 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.019890 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016927 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011878 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012614 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021656 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018183 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025869 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016655 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.012887 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017118 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.035979 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.035876 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021743 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017619 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.032075 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029310 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038049 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.034452 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.023892 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021376 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015193 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010677 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.010574 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011110 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021640 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.021686 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012186 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010615 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021008 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017272 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013949 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016655 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012887 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017118 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035979 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017619 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.034455 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032300 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043249 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039947 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028866 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026378 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018636 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013424 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012386 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010574 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011110 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021640 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021686 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012186 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010615 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021656 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019571 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028403 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024386 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019890 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016927 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011878 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035876 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021743 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.010590 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016240 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011991 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012614 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013445 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014713 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017619 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032075 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029310 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038049 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034452 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023892 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021376 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015193 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010677 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021656 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018183 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025869 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021008 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017272 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.010404
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412256 11.218066
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 -106.587090448835283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0710 %
Double Excitation Contribution : 6.9290 %
||T1||/||T2|| : 3.6650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540327 |
| 2 3 | 2 1 | 65 | | -0.362627 |
| 3 2 | 1 1 | 33 | | 0.540327 |
| 3 2 | 2 1 | 34 | | -0.362627 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 1 | 92 1 | 92 | -0.010566 |
| 3 1 1 2 | 1 46 1 1 | 1 108 | 14339 | 0.010566 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013384 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.016142 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011920 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012895 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023615 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020629 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029394 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010658 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014632 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018591 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035020 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032458 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043338 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039850 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.028835 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026298 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.018580 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013384 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012337 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024976 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020336 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017246 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012105 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012910 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022138 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018461 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026249 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016505 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012790 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.016965 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.035717 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035638 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021598 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017592 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.031968 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029178 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037835 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.034217 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023717 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021211 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015071 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010580 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.010590 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.011130 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.021807 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021884 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012306 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010711 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021164 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017386 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014012 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.016505 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012790 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.016965 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035717 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018591 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035020 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032458 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043338 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.039850 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.028835 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026298 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.018580 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013384 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012337 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.010590 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011130 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021807 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021884 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012306 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010711 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023615 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020629 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029394 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024976 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020336 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017246 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012105 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035638 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021598 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016142 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011920 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012910 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013384 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014632 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017592 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.031968 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029178 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037835 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.034217 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023717 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021211 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015071 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010580 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022138 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018461 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026249 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021164 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017386 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014012 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012895 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.010529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.443960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4091671785 11.1340052990
2 0.4134079131 11.2494015596
3 0.4419646131 12.0264688954
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.590179628076868
@@ 4 2 -106.585938893399387
@@ 4 3 -106.557382193389827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6636 %
Double Excitation Contribution (+/-): 0.6325 % / 1.7039 %
||T1||/||T2|| : 6.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.536910 |
| 2 3 | 2 1 | 65 | | -0.381448 |
| 3 2 | 1 1 | 33 | | 0.536910 |
| 3 2 | 2 1 | 34 | | -0.381448 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006643 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007132 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008031 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011375 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010377 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014990 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007265 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008713 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017036 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015974 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021407 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019766 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014313 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013066 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009235 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006660 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006132 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013009 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010575 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009052 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006380 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009859 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008859 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008732 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013032 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007904 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008330 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006426 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.008050 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008553 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016555 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017877 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.016023 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017764 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009113 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010732 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007718 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009272 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015168 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011377 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014179 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015203 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018521 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014786 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016897 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009866 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011711 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008904 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010501 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006358 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007466 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010572 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011523 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010292 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011530 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006483 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009185 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010842 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007294 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008907 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006184 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007272 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007904 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008330 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006426 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008050 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008553 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016555 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017877 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008713 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017036 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015974 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021407 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019766 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014313 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013066 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009235 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006660 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006132 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010572 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011523 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010292 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011530 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006483 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011375 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010377 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014990 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013009 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010575 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009052 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006380 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006358 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016023 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017764 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009113 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010732 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007132 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008031 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009272 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011377 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015203 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008732 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008904 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006184 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006643 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007265 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007718 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015168 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014179 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018521 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016897 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011711 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010501 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007466 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009859 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008859 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013032 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010842 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008907 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007272 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014786 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009185 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009866 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.006114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5542 %
Double Excitation Contribution (+/-): 0.6654 % / 1.7804 %
||T1||/||T2|| : 6.3156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.554485 |
| 2 3 | 2 1 | 65 | | -0.369487 |
| 3 2 | 1 1 | 33 | | -0.554485 |
| 3 2 | 2 1 | 34 | | 0.369487 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006882 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007370 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008297 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006521 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011974 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010537 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014979 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007514 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009577 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018059 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016746 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022350 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020542 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014862 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013540 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009565 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006893 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006343 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012809 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010421 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008854 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009761 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008678 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008933 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012791 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008191 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008623 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006285 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006662 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008335 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008850 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.017150 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018520 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016586 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018388 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009449 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011112 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008052 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009980 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015790 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012091 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014744 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016106 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019196 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015612 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017491 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010398 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012077 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009368 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010827 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006704 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007689 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010263 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011200 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009978 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011193 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006276 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009292 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010504 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007460 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008647 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006261 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007009 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008191 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008623 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006285 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006662 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008335 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008850 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017150 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018520 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009577 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018059 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016746 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022350 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020542 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014862 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013540 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009565 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006893 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006343 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010263 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011200 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009978 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011193 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006276 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011974 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010537 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014979 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012809 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010421 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008854 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006704 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016586 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018388 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009449 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011112 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007370 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008297 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009980 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012091 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016106 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008933 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009368 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006261 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006882 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007514 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008052 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015790 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014744 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019196 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017491 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012077 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010827 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007689 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009761 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008678 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012791 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010504 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008647 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007009 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006521 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015612 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009292 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010398 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.006256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0304 %
Double Excitation Contribution (+/-): 0.9664 % / 2.0032 %
||T1||/||T2|| : 5.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.036795 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.035743 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.039669 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.035743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034465
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= 0.441965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409152 11.133581
2 0.413409 11.249441
3 0.441944 12.025901
Converged root to diff. 0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.557403072205460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6636 %
Double Excitation Contribution (+/-): 0.6325 % / 1.7039 %
||T1||/||T2|| : 6.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.536910 |
| 2 3 | 2 1 | 65 | | -0.381448 |
| 3 2 | 1 1 | 33 | | 0.536910 |
| 3 2 | 2 1 | 34 | | -0.381448 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006643 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007132 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008031 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011375 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010377 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014990 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007265 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008713 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017036 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015974 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021407 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019766 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014313 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013066 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009235 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006660 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006132 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013009 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010575 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009052 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006380 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009859 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008859 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008732 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013032 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007904 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008330 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006426 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.008050 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008553 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016555 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017877 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.016023 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017764 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009113 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010732 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007718 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009272 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015168 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011377 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014179 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015203 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018521 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014786 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016897 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009866 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011711 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008904 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010501 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006358 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007466 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010572 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011523 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010292 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011530 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006483 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009185 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010842 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007294 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008907 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006184 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007272 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007904 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008330 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006426 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008050 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008553 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016555 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017877 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008713 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017036 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015974 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021407 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019766 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014313 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013066 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009235 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006660 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006132 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010572 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011523 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010292 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011530 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006483 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011375 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010377 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014990 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013009 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010575 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009052 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006380 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006358 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016023 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017764 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009113 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010732 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007132 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008031 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009272 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011377 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015203 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008732 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008904 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006184 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006643 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007265 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007718 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015168 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014179 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018521 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016897 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011711 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010501 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007466 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009859 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008859 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013032 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010842 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008907 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007272 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014786 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009185 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009866 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.006114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5558 %
Double Excitation Contribution (+/-): 0.6649 % / 1.7793 %
||T1||/||T2|| : 6.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.554509 |
| 2 3 | 2 1 | 65 | | -0.369457 |
| 3 2 | 1 1 | 33 | | -0.554509 |
| 3 2 | 2 1 | 34 | | 0.369457 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006880 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007368 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008295 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006518 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011969 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010532 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014973 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007511 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009575 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018050 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016737 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022340 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020537 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014860 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013539 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009565 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006893 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006344 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012806 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010418 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008852 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009755 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008674 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008929 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012786 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008185 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008615 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.006280 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006657 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008329 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008842 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.017141 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018510 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016579 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018381 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009445 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011110 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008047 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009975 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015781 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012087 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014738 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016098 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019188 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015607 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017487 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010394 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012074 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009366 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010825 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006702 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007688 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010258 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011194 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009974 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011189 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006274 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009289 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010501 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007458 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008645 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006260 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007007 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008185 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008615 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.006280 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006657 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008329 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008842 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.017141 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018510 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009575 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018050 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016737 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022340 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020537 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014860 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013539 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009565 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006893 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006344 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010258 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011194 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009974 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011189 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006274 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011969 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010532 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014973 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012806 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010418 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008852 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006702 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016579 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018381 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009445 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011110 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007368 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008295 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009975 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012087 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016098 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008929 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009366 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006260 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006880 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007511 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008047 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015781 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014738 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019188 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017487 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012074 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010825 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007688 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009755 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008674 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012786 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010501 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008645 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007007 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006518 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015607 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009289 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010394 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.006254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0304 %
Double Excitation Contribution (+/-): 0.9664 % / 2.0032 %
||T1||/||T2|| : 5.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.036795 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.035743 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.039669 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.035743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034465
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= 0.413409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409146 11.133419
2 0.413397 11.249101
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.585949943645076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6846 %
Double Excitation Contribution (+/-): 0.6256 % / 1.6897 %
||T1||/||T2|| : 6.4954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.537009 |
| 2 3 | 2 1 | 65 | | -0.381457 |
| 3 2 | 1 1 | 33 | | 0.537009 |
| 3 2 | 2 1 | 34 | | -0.381457 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006628 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007120 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008019 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011302 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010320 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014926 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007258 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008636 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016917 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015878 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021306 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019704 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014278 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013054 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009233 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006662 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006140 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012971 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010550 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009042 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006377 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009785 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008802 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008680 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012967 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007784 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008217 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006349 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.007938 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008445 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016384 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017711 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.015930 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017672 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009089 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010706 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007637 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009186 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015040 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011283 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014076 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015100 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018412 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014717 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016830 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009830 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011674 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008892 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010489 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006355 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007463 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010478 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011430 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010238 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011477 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006469 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009145 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010804 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007268 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008881 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006175 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007262 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007784 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008217 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006349 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.007938 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008445 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016384 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017711 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008636 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016917 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015878 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021306 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019704 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014278 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013054 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009233 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006662 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006140 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010478 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011430 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010238 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011477 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006469 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011302 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010320 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014926 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012971 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010550 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009042 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006377 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006355 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015930 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017672 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009089 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010706 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007120 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008019 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009186 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011283 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015100 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008680 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008892 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006175 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006628 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007258 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007637 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015040 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014076 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018412 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016830 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011674 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010489 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007463 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009785 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008802 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012967 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010804 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008881 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007262 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014717 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009145 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009830 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.006087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5764 %
Double Excitation Contribution (+/-): 0.6580 % / 1.7657 %
||T1||/||T2|| : 6.3451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.554614 |
| 2 3 | 2 1 | 65 | | -0.369438 |
| 3 2 | 1 1 | 33 | | -0.554614 |
| 3 2 | 2 1 | 34 | | 0.369438 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006867 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007356 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008284 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006489 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011909 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010481 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014915 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007505 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009513 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017942 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016648 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022243 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020477 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014825 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013527 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.009561 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006894 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006351 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012770 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010393 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008842 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009688 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008620 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008878 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012726 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008068 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008505 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.006580 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.008220 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008738 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016973 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018348 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016489 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018293 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009421 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011085 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007968 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009888 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.015658 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011993 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014638 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015995 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019082 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015540 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017423 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010356 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012037 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009353 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010813 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006698 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007685 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010169 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011106 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009923 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011139 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006260 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009250 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010466 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007432 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008620 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006249 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006998 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008068 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008505 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006580 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.008220 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008738 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016973 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018348 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009513 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017942 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016648 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022243 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020477 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014825 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013527 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009561 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006894 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006351 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010169 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011106 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009923 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011139 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006260 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011909 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010481 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014915 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012770 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010393 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008842 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006698 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.016489 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018293 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009421 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011085 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007356 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008284 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009888 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011993 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015995 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008878 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009353 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006249 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006867 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007505 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007968 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015658 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014638 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019082 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017423 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012037 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010813 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007685 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009688 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008620 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012726 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010466 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008620 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006998 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006489 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015540 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009250 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010356 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.006227
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409152 11.133581
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.590195224498856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6875 %
Double Excitation Contribution (+/-): 0.6247 % / 1.6878 %
||T1||/||T2|| : 6.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.537027 |
| 2 3 | 2 1 | 65 | | -0.381451 |
| 3 2 | 1 1 | 33 | | 0.537027 |
| 3 2 | 2 1 | 34 | | -0.381451 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006626 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.007116 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008016 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011294 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010313 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014917 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007255 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008628 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016901 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015865 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021292 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019695 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014272 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013050 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009230 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006660 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006138 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012966 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010547 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009040 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006376 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009775 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008795 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008674 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012958 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007768 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008203 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006339 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.007922 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.008431 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016362 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017691 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.015917 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017660 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009085 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010702 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007628 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009176 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015024 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011272 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014063 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015088 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018398 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014708 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016821 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009825 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011668 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008889 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010485 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006353 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007461 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010465 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011418 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010232 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011470 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006467 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009141 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010800 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007265 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008877 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006173 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007261 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007768 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008203 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006339 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.007922 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008431 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016362 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017691 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008628 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016901 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015865 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021292 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019695 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014272 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013050 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.009230 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006660 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006138 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010465 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011418 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010232 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011470 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006467 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011294 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010313 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014917 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012966 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010547 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009040 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006376 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006353 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015917 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017660 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009085 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010702 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007116 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008016 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009176 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011272 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015088 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008674 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008889 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006173 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006626 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007255 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007628 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015024 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014063 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018398 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016821 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011668 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010485 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007461 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009775 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008795 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012958 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010800 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008877 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007261 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014708 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009141 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009825 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.006083
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7011215957
Total MP2 energy: -106.9932395329
Total CC2 energy: -106.9961839728
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2306618 | 6.27663 | 50624.418 | 92.96 |
| ^1A1 | 2 | 0.3094233 | 8.41984 | 67910.571 | 92.75 |
| ^1A1 | 3 | 0.3384237 | 9.20898 | 74275.409 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2294062 | 6.24246 | 50348.842 | 97.44 |
| ^3A1 | 2 | 0.3070617 | 8.35557 | 67392.261 | 97.26 |
| ^3A1 | 3 | 0.3378913 | 9.19449 | 74158.573 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3030496 | 8.24640 | 66511.702 | 92.89 |
| ^1B1 | 2 | 0.3155406 | 8.58630 | 69253.158 | 93.38 |
| ^1B1 | 3 | 0.3709001 | 10.09271 | 81403.171 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3020017 | 8.21788 | 66281.704 | 97.28 |
| ^3B1 | 2 | 0.3137360 | 8.53719 | 68857.085 | 97.74 |
| ^3B1 | 3 | 0.3699825 | 10.06774 | 81201.767 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3030496 | 8.24640 | 66511.702 | 92.89 |
| ^1B2 | 2 | 0.3155406 | 8.58630 | 69253.158 | 93.38 |
| ^1B2 | 3 | 0.3709001 | 10.09271 | 81403.171 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3020017 | 8.21788 | 66281.704 | 97.28 |
| ^3B2 | 2 | 0.3137360 | 8.53719 | 68857.085 | 97.74 |
| ^3B2 | 3 | 0.3699825 | 10.06774 | 81201.767 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3859732 | 10.50287 | 84711.325 | 93.33 |
| ^1A2 | 2 | 0.3872190 | 10.53677 | 84984.757 | 93.48 |
| ^1A2 | 3 | 0.4063057 | 11.05614 | 89173.799 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3840059 | 10.44933 | 84279.561 | 97.64 |
| ^3A2 | 2 | 0.3869741 | 10.53010 | 84930.996 | 97.52 |
| ^3A2 | 3 | 0.4065937 | 11.06398 | 89236.996 | 97.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7655221511
2 ^1A1 -106.6867606398
3 ^1A1 -106.6577603073
1 ^3A1 -106.7667777653
2 ^3A1 -106.6891222343
3 ^3A1 -106.6582926482
1 ^1B1 -106.6931343553
2 ^1B1 -106.6806433630
3 ^1B1 -106.6252838302
1 ^3B1 -106.6941823034
2 ^3B1 -106.6824480069
3 ^3B1 -106.6262014965
1 ^1B2 -106.6931343553
2 ^1B2 -106.6806433630
3 ^1B2 -106.6252838302
1 ^3B2 -106.6941823034
2 ^3B2 -106.6824480069
3 ^3B2 -106.6262014965
1 ^1A2 -106.6102107709
2 ^1A2 -106.6089649232
3 ^1A2 -106.5898782453
1 ^3A2 -106.6121780360
2 ^3A2 -106.6092098759
3 ^3A2 -106.5895902984
Total SCF energy: -106.7011215957
Total RSTAR energy: -106.9961839728
Total CCSD energy: -106.9904787488
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2646135 | 7.20050 | 58075.961 | 95.60 |
| ^1A1 | 2 | 0.3469395 | 9.44070 | 76144.415 | 95.63 |
| ^1A1 | 3 | 0.3824486 | 10.40696 | 83937.759 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2599270 | 7.07297 | 57047.378 | 98.49 |
| ^3A1 | 2 | 0.3419104 | 9.30386 | 75040.666 | 98.50 |
| ^3A1 | 3 | 0.3815076 | 10.38135 | 83731.247 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3374119 | 9.18144 | 74053.344 | 95.71 |
| ^1B1 | 2 | 0.3413101 | 9.28752 | 74908.898 | 95.54 |
| ^1B1 | 3 | 0.4102702 | 11.16402 | 90043.904 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3350936 | 9.11836 | 73544.539 | 98.54 |
| ^3B1 | 2 | 0.3369473 | 9.16880 | 73951.379 | 98.57 |
| ^3B1 | 3 | 0.4089280 | 11.12750 | 89749.310 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3374119 | 9.18144 | 74053.344 | 95.71 |
| ^1B2 | 2 | 0.3413101 | 9.28752 | 74908.898 | 95.54 |
| ^1B2 | 3 | 0.4102702 | 11.16402 | 90043.904 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3350936 | 9.11836 | 73544.539 | 98.54 |
| ^3B2 | 2 | 0.3369473 | 9.16880 | 73951.379 | 98.57 |
| ^3B2 | 3 | 0.4089280 | 11.12750 | 89749.310 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4125417 | 11.22583 | 90542.443 | 95.66 |
| ^1A2 | 2 | 0.4140196 | 11.26605 | 90866.803 | 95.84 |
| ^1A2 | 3 | 0.4438010 | 12.07644 | 97403.069 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4088463 | 11.12527 | 89731.384 | 98.65 |
| ^3A2 | 2 | 0.4135324 | 11.25279 | 90759.874 | 98.58 |
| ^3A2 | 3 | 0.4439600 | 12.08077 | 97437.963 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7258651989
2 ^1A1 -106.6435392623
3 ^1A1 -106.6080301751
1 ^3A1 -106.7305517689
2 ^3A1 -106.6485683151
3 ^3A1 -106.6089711145
1 ^1B1 -106.6530668822
2 ^1B1 -106.6491686908
3 ^1B1 -106.5802085321
1 ^3B1 -106.6553851701
2 ^3B1 -106.6535314690
3 ^3B1 -106.5815507987
1 ^1B2 -106.6530668822
2 ^1B2 -106.6491686908
3 ^1B2 -106.5802085321
1 ^3B2 -106.6553851701
2 ^3B2 -106.6535314690
3 ^3B2 -106.5815507987
1 ^1A2 -106.5779370182
2 ^1A2 -106.5764591288
3 ^1A2 -106.5466777093
1 ^3A2 -106.5816324763
2 ^3A2 -106.5769463297
3 ^3A2 -106.5465187212
Total SCF energy: -106.7011215957
Total RSTAR energy: -106.9904787488
Total CC3 energy: -106.9993468065
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2621243 | 7.13277 | 57529.635 | 92.38 |
| ^1A1 | 2 | 0.3449007 | 9.38522 | 75696.946 | 92.40 |
| ^1A1 | 3 | 0.3803975 | 10.35114 | 83487.605 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2587868 | 7.04195 | 56797.147 | 97.28 |
| ^3A1 | 2 | 0.3408788 | 9.27578 | 74814.246 | 97.24 |
| ^3A1 | 3 | 0.3795709 | 10.32865 | 83306.183 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3360752 | 9.14507 | 73759.982 | 92.69 |
| ^1B1 | 2 | 0.3402293 | 9.25811 | 74671.701 | 92.78 |
| ^1B1 | 3 | 0.4084089 | 11.11337 | 89635.381 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3341796 | 9.09349 | 73343.953 | 97.37 |
| ^3B1 | 2 | 0.3369302 | 9.16834 | 73947.637 | 97.58 |
| ^3B1 | 3 | 0.4072283 | 11.08125 | 89376.291 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3360752 | 9.14507 | 73759.982 | 92.69 |
| ^1B2 | 2 | 0.3402293 | 9.25811 | 74671.701 | 92.78 |
| ^1B2 | 3 | 0.4084089 | 11.11337 | 89635.381 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3341796 | 9.09349 | 73343.953 | 97.37 |
| ^3B2 | 2 | 0.3369302 | 9.16834 | 73947.637 | 97.58 |
| ^3B2 | 3 | 0.4072283 | 11.08125 | 89376.291 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4122564 | 11.21807 | 90479.811 | 93.07 |
| ^1A2 | 2 | 0.4137638 | 11.25909 | 90810.656 | 93.23 |
| ^1A2 | 3 | 0.4417559 | 12.02079 | 96954.206 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4091516 | 11.13358 | 89798.392 | 97.69 |
| ^3A2 | 2 | 0.4133969 | 11.24910 | 90730.123 | 97.58 |
| ^3A2 | 3 | 0.4419437 | 12.02590 | 96995.437 | 97.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7372225002
2 ^1A1 -106.6544461376
3 ^1A1 -106.6189492869
1 ^3A1 -106.7405599630
2 ^3A1 -106.6584680188
3 ^3A1 -106.6197759040
1 ^1B1 -106.6632715990
2 ^1B1 -106.6591175012
3 ^1B1 -106.5909379548
1 ^3B1 -106.6651671635
2 ^3B1 -106.6624165792
3 ^3B1 -106.5921184577
1 ^1B2 -106.6632715990
2 ^1B2 -106.6591175012
3 ^1B2 -106.5909379548
1 ^3B2 -106.6651671635
2 ^3B2 -106.6624165792
3 ^3B2 -106.5921184577
1 ^1A2 -106.5870904488
2 ^1A2 -106.5855830111
3 ^1A2 -106.5575909359
1 ^3A2 -106.5901952245
2 ^3A2 -106.5859499436
3 ^3A2 -106.5574030722
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23148.445 5833.742
Date and time (Linux) : Wed Jan 22 22:40:51 2020
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 25 minutes 56 seconds
Total wall time used in DALTON: 1 hour 37 minutes 16 seconds
Date and time (Linux) : Wed Jan 22 22:40:51 2020
Host name : nazare077.cluster
Reference in New Issue View Git Blame Copy Permalink