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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:32:34 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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 0.94393912 Isotope 1
3 : 0.00000000 0.00000000 -2.55606088 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5560608760
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.576459 0.000000 1.000000 0.000000
IC 17.576459 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28753.17 MHz ( 0.959103 cm-1)
@ Nuclear repulsion energy : 7.714285714286 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 0.82726949 2.10270917 7.01388281
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.43 seconds
Total CPU time used in HERMIT: 4.74 seconds
Total wall time used in HERMIT: 1.20 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
-26.382997 -2.483467 -1.598781 -0.729630 -0.183903
-0.110422
Huckel EWMO eigenvalues for symmetry : 2
-0.734036 -0.125964
Huckel EWMO eigenvalues for symmetry : 3
-0.734036 -0.125964
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:32:35 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -106.865714705 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975075
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.944412604 9.94D-01 -7.87D-02 4 1 1 0
Virial theorem: -V/T = 2.017951
@ MULPOP Li 0.64; F -0.64;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.972973608 8.20D-02 -2.86D-02 4 1 1 0
Virial theorem: -V/T = 2.002598
@ MULPOP Li 0.65; F -0.65;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.973565384 2.22D-02 -5.92D-04 4 1 1 0
Virial theorem: -V/T = 2.001354
@ MULPOP Li 0.64; F -0.64;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.973619078 4.26D-03 -5.37D-05 4 1 1 0
Virial theorem: -V/T = 2.001554
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 6 -106.973623009 1.05D-03 -3.93D-06 4 1 1 0
Virial theorem: -V/T = 2.001541
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 7 -106.973623212 2.35D-04 -2.03D-07 4 1 1 0
Virial theorem: -V/T = 2.001539
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 8 -106.973623220 6.47D-05 -8.49D-09 4 1 1 0
Virial theorem: -V/T = 2.001542
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 9 -106.973623221 8.67D-06 -8.86D-10 4 1 1 0
Virial theorem: -V/T = 2.001541
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 10 -106.973623221 1.17D-06 -1.80D-11 4 1 1 0
Virial theorem: -V/T = 2.001541
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 11 -106.973623221 3.69D-07 -3.41D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.973623220915 3.69D-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 -26.09157895 -2.47634710 -1.34502332 -0.46206203 -0.01610850
0.04521663 0.05464599 0.12907761 0.16122117 0.17417349
0.22884630 0.32734153 0.40529924 0.44483337 0.48465109
0.50011334 0.62340930 0.66036759 0.79933710 0.83121420
0.97697862 1.07958223 1.21556884 1.22203531
2 B1 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450
0.45178330 0.47664929 0.57960458 0.64648212 0.90985128
0.98864155 1.22914973 1.32629901 1.34081875 1.43183453
1.44324520 1.96580731 2.42054591 2.65539159 4.27851113
4.73804182
3 B2 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450
0.45178330 0.47664929 0.57960458 0.64648212 0.90985128
0.98864155 1.22914973 1.32629901 1.34081875 1.43183453
1.44324520 1.96580731 2.42054591 2.65539159 4.27851113
4.73804182
4 A2 0.16122117 0.44483337 0.50011334 0.97697862 1.21556884
1.22203531 1.33445646 1.94830827 2.02423601 4.82184404
5.65107094 12.16249981 12.16506384 15.21456483 15.49794010
31.69430025
E(LUMO) : -0.01610850 au (symmetry 1)
- E(HOMO) : -0.44654759 au (symmetry 2)
------------------------------------------
gap : 0.43043909 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.659 0.984
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.973623220915
@ Nuclear repulsion: 7.714285714286
@ Electronic energy: -114.687908935200
@ Final gradient norm: 0.000000368972
Date and time (Linux) : Thu Jan 23 07:32:36 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 1.0038 -0.0158 0.0070 -0.0036 0.0409 0.0394
2 Li :s 0.0000 0.0107 0.0239 -0.1024 -0.1354 -0.0730 0.0520
3 Li :s 0.0001 0.0238 0.0253 -0.3458 -6.5338 26.4706 24.1129
4 Li :s 0.0000 -0.0012 0.0293 0.3479 11.4366 -47.4931 -42.7273
5 Li :s -0.0000 0.0001 -0.0013 -0.0099 -1.8975 4.8236 4.6804
6 Li :pz 0.0000 -0.0217 0.0103 -0.0443 0.0281 0.0312 0.0124
7 Li :pz 0.0002 0.0417 0.0276 -0.0917 0.1113 -0.1959 0.2495
8 Li :pz -0.0000 0.0031 0.0055 0.0174 0.1128 1.0959 -0.5031
9 Li :pz 0.0000 -0.0007 -0.0007 0.0056 0.3588 -1.1099 0.9596
10 Li :dxx 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071
11 Li :dyy 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071
12 Li :dzz -0.0000 -0.0014 0.0033 -0.0057 -0.0099 -0.0011 -0.1633
13 Li :dxx -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144
14 Li :dyy -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144
15 Li :dzz 0.0002 -0.0070 0.0053 -0.0257 0.0377 -0.0079 0.7825
16 Li :dxx -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939
17 Li :dyy -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939
18 Li :dzz -0.0000 -0.0000 -0.0005 -0.0214 -1.3130 5.2540 4.4319
19 Li :fxxz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104
20 Li :fyyz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104
22 Li :fxxz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159
23 Li :fyyz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159
24 Li :fzzz 0.0000 -0.0036 0.0008 0.0068 0.0051 -0.0418 0.0310
25 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108
26 Li :g500 0.0000 0.0005 0.0004 -0.0034 0.0117 -0.0345 0.0216
27 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379
28 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108
29 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379
30 Li :g500 -0.0000 0.0004 0.0004 0.0016 -0.0056 0.0064 -0.0458
31 F :s 1.0018 -0.0001 -0.0082 0.0001 0.0001 0.0005 -0.0002
32 F :s 0.0068 0.0077 0.9406 0.0560 0.0204 0.0297 -0.0393
34 F :s -0.0025 -0.0011 -0.0139 -0.0007 0.0059 -0.0378 0.0330
35 F :s -0.0034 0.0018 -0.0082 0.0243 -0.0139 0.2355 -0.2023
36 F :pz -0.0021 -0.0054 -0.0156 0.9090 -0.0366 -0.0312 -0.0069
37 F :pz 0.0011 0.0016 0.0028 -0.0002 0.0047 -0.0180 0.0151
38 F :pz 0.0011 -0.0053 -0.0131 -0.0386 -0.0196 0.0819 -0.0681
39 F :pz 0.0006 0.0002 0.0104 0.0587 0.0101 -0.1100 0.0912
46 F :dxx 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095
47 F :dyy 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095
48 F :dzz 0.0002 0.0010 0.0079 -0.0034 0.0016 -0.0123 0.0085
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0418 -0.0000 0.0802 0.0051 0.0387 0.0067 0.0000
2 Li :s -0.0431 -0.0000 0.3334 -0.0471 0.0418 0.2856 0.0000
3 Li :s -27.2529 0.0000 58.7232 11.9968 43.2316 -57.5718 -0.0000
4 Li :s 47.6576 -0.0000-100.7888 -19.9508 -74.2210 101.2979 0.0000
5 Li :s -3.7093 0.0000 6.5847 1.4146 3.8930 -4.8188 -0.0000
6 Li :pz 0.0311 0.0000 -0.0361 -0.0114 0.0985 -0.0056 -0.0000
7 Li :pz -0.2655 -0.0000 -0.8385 1.6854 1.2973 1.3122 0.0000
8 Li :pz 1.5820 -0.0000 1.4028 -2.2193 -1.7091 -1.1191 0.0000
9 Li :pz -0.9304 0.0000 -0.5847 0.7126 0.5483 0.3110 -0.0000
10 Li :dxx 0.1492 -0.3908 -0.0568 0.2512 -0.1476 -0.3382 0.8420
11 Li :dyy 0.1492 0.3908 -0.0568 0.2512 -0.1476 -0.3382 -0.8420
12 Li :dzz -0.1830 0.0000 -0.0846 -0.5475 0.4948 0.0905 -0.0000
13 Li :dxx -0.6856 1.7505 0.3397 -1.1960 0.7818 1.4141 -3.9085
14 Li :dyy -0.6856 -1.7505 0.3397 -1.1960 0.7818 1.4141 3.9085
15 Li :dzz 0.7909 -0.0000 0.4141 3.0902 -2.2641 -0.0555 0.0000
16 Li :dxx -5.0998 -0.8905 11.7345 2.7131 8.8153 -12.9243 0.8452
17 Li :dyy -5.0998 0.8905 11.7345 2.7131 8.8153 -12.9243 -0.8452
18 Li :dzz -5.9867 0.0000 11.5847 1.1770 9.6087 -12.4345 -0.0000
19 Li :fxxz 0.0287 -0.0164 0.0333 -0.0304 -0.0512 -0.0246 -0.0725
20 Li :fyyz 0.0287 0.0164 0.0333 -0.0304 -0.0512 -0.0246 0.0725
21 Li :fzzz 0.0208 -0.0000 0.0239 0.0280 -0.0343 0.0077 0.0000
22 Li :fxxz -0.0763 0.0509 -0.0736 -0.0855 0.1220 -0.1018 0.2835
23 Li :fyyz -0.0763 -0.0509 -0.0736 -0.0855 0.1220 -0.1018 -0.2835
24 Li :fzzz -0.0478 0.0000 -0.0957 0.2611 0.1572 0.3206 -0.0000
25 Li :g500 0.0414 -0.1335 -0.0018 0.0896 -0.0439 -0.1247 0.2939
26 Li :g500 0.0827 0.0000 -0.0035 0.1792 -0.0879 -0.2495 -0.0000
27 Li :g500 -0.0285 -0.1328 -0.0120 -0.1224 0.1348 -0.1237 0.2896
28 Li :g500 0.0414 0.1335 -0.0018 0.0896 -0.0439 -0.1247 -0.2939
29 Li :g500 -0.0285 0.1328 -0.0120 -0.1224 0.1348 -0.1237 -0.2896
30 Li :g500 -0.0706 0.0000 -0.0154 -0.1631 0.1909 0.0489 -0.0000
31 F :s 0.0020 -0.0000 0.0013 -0.0016 -0.0054 -0.0107 0.0000
32 F :s -0.0476 -0.0000 -0.0088 0.1334 -0.1248 -0.0839 0.0000
33 F :s -0.0211 -0.0000 -0.0189 0.0626 0.0529 0.1387 -0.0000
34 F :s 0.0194 0.0000 -0.0549 0.4247 0.0309 0.3812 -0.0000
35 F :s -0.0013 0.0000 0.3608 -2.3197 -0.5926 -2.7124 -0.0000
36 F :pz 0.0828 -0.0000 0.0669 0.0362 0.1592 0.0695 -0.0000
37 F :pz 0.0220 0.0000 -0.0239 0.1079 -0.0261 0.0391 0.0000
38 F :pz -0.1040 -0.0000 0.1037 -0.5086 0.1181 -0.1852 0.0000
39 F :pz 0.0938 -0.0000 -0.1343 1.1367 0.1007 0.9058 0.0000
43 F :dxx -0.0012 -0.0003 -0.0014 0.0058 0.0038 0.0108 -0.0000
44 F :dyy -0.0012 0.0003 -0.0014 0.0058 0.0038 0.0108 0.0000
46 F :dxx -0.0084 -0.0025 -0.0212 0.1259 0.0463 0.1727 -0.0036
47 F :dyy -0.0084 0.0025 -0.0212 0.1259 0.0463 0.1727 0.0036
48 F :dzz -0.0147 -0.0000 -0.0262 0.0861 0.0472 0.1488 0.0000
52 F :fxxz 0.0092 -0.0001 -0.0099 0.0499 -0.0085 0.0198 0.0005
53 F :fyyz 0.0092 0.0001 -0.0099 0.0499 -0.0085 0.0198 -0.0005
54 F :fzzz 0.0110 0.0000 -0.0101 0.0526 -0.0120 0.0191 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000
2 Li :px -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000
3 Li :px -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000
4 Li :px 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000
5 Li :dxz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 0.0000
6 Li :dxz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 -0.0000
7 Li :dxz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000
8 Li :fxxx 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802
9 Li :fxyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406
10 Li :fxzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 0.0000
11 Li :fxxx 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619
12 Li :fxyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856
13 Li :fxzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 0.0000
14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075
15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224
16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 0.0000
17 F :px -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000
18 F :px 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000
19 F :px 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 -0.0000
20 F :px -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000
23 F :dxz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000
27 F :fxxx -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001
28 F :fxyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002
29 F :fxzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1205 -0.3214 0.0088 -0.0537
2 Li :px 0.2702 0.2829 -0.3720 -0.1270
3 Li :px 0.5820 -2.3145 -0.1947 -0.0516
4 Li :px -0.1648 0.6274 0.0505 0.0084
5 Li :dxz -1.1926 -0.1628 -0.1942 -3.1137
6 Li :dxz 5.5161 1.1266 0.2781 11.6765
7 Li :dxz -0.7333 -0.1394 -0.6417 -1.3558
8 Li :fxxx 0.0984 -0.1499 0.0207 -0.0166
9 Li :fxyy 0.0984 -0.1499 0.0207 -0.0166
10 Li :fxzz -0.2148 -0.2450 -0.1040 0.1508
11 Li :fxxx -0.3125 0.4139 0.0685 0.0379
12 Li :fxyy -0.3125 0.4139 0.0685 0.0379
13 Li :fxzz 0.7554 0.7447 -0.5175 0.0659
14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854
17 F :px -0.2593 -0.0895 -0.4197 0.1193
18 F :px -0.0935 -0.0339 0.9557 -0.1976
19 F :px 0.3803 0.1310 -4.3416 0.8819
20 F :px -0.7818 -0.3288 3.0943 -0.6161
23 F :dxz -0.0159 -0.0022 -0.0429 -0.0051
24 F :fxxx -0.0005 0.0001 0.0189 -0.0032
25 F :fxyy -0.0005 0.0001 0.0189 -0.0032
26 F :fxzz -0.0023 -0.0012 0.0171 -0.0037
27 F :fxxx -0.0388 -0.0135 0.4411 -0.0878
28 F :fxyy -0.0388 -0.0135 0.4411 -0.0878
29 F :fxzz -0.0304 -0.0090 0.4492 -0.0890
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000
2 Li :py -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000
3 Li :py -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000
4 Li :py 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000
5 Li :dyz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 -0.0000
6 Li :dyz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 0.0000
7 Li :dyz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000
8 Li :fxxy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406
9 Li :fyyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802
10 Li :fyzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 -0.0000
11 Li :fxxy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856
12 Li :fyyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619
13 Li :fyzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 -0.0000
14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224
15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075
16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 -0.0000
17 F :py -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000
18 F :py 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000
19 F :py 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 0.0000
20 F :py -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000
23 F :dyz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000
27 F :fxxy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002
28 F :fyyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001
29 F :fyzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000
Orbital 8 9 10 11
1 Li :py 0.1205 -0.3214 0.0088 -0.0537
2 Li :py 0.2702 0.2829 -0.3720 -0.1270
3 Li :py 0.5820 -2.3145 -0.1947 -0.0516
4 Li :py -0.1648 0.6274 0.0505 0.0084
5 Li :dyz -1.1926 -0.1628 -0.1942 -3.1137
6 Li :dyz 5.5161 1.1266 0.2781 11.6765
7 Li :dyz -0.7333 -0.1394 -0.6417 -1.3558
8 Li :fxxy 0.0984 -0.1499 0.0207 -0.0166
9 Li :fyyy 0.0984 -0.1499 0.0207 -0.0166
10 Li :fyzz -0.2148 -0.2450 -0.1040 0.1508
11 Li :fxxy -0.3125 0.4139 0.0685 0.0379
12 Li :fyyy -0.3125 0.4139 0.0685 0.0379
13 Li :fyzz 0.7554 0.7447 -0.5175 0.0659
14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854
17 F :py -0.2593 -0.0895 -0.4197 0.1193
18 F :py -0.0935 -0.0339 0.9557 -0.1976
19 F :py 0.3803 0.1310 -4.3416 0.8819
20 F :py -0.7818 -0.3288 3.0943 -0.6161
23 F :dyz -0.0159 -0.0022 -0.0429 -0.0051
24 F :fxxy -0.0005 0.0001 0.0189 -0.0032
25 F :fyyy -0.0005 0.0001 0.0189 -0.0032
26 F :fyzz -0.0023 -0.0012 0.0171 -0.0037
27 F :fxxy -0.0388 -0.0135 0.4411 -0.0878
28 F :fyyy -0.0388 -0.0135 0.4411 -0.0878
29 F :fyzz -0.0304 -0.0090 0.4492 -0.0890
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7816 1.6840 -0.7561 3.1056 0.0768 -0.0000 -0.2666
2 Li :dxy -3.5011 -7.8169 3.5902 -11.5378 -0.2999 0.0000 0.9669
3 Li :dxy 1.7810 1.6904 -0.6999 1.4562 0.0345 -0.0000 -0.1014
4 Li :fxyz 0.0328 -0.1450 -0.3627 -0.1559 0.3360 -0.0000 -1.5420
5 Li :fxyz -0.1017 0.5670 1.1453 0.0855 -0.2427 0.0000 1.0165
6 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 -0.2887 -0.0766
7 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 0.2887 -0.0766
8 Li :g500 0.2655 0.5793 -0.2941 1.0783 -0.5905 -0.0000 -0.1888
10 F :dxy 0.0007 -0.0000 0.0033 0.0001 -0.0075 -0.0000 -0.0116
11 F :dxy 0.0050 -0.0072 -0.0046 0.0033 -0.0885 -0.0000 -0.1221
13 F :fxyz 0.0003 0.0010 -0.0032 0.0010 -0.0203 -0.0000 -0.0012
Orbital 8 9 10
1 Li :dxy -0.8369 -0.0732 0.1032
2 Li :dxy 9.9182 1.1796 -0.4440
3 Li :dxy -0.9602 -0.1117 0.0386
4 Li :fxyz 0.0365 -0.2384 0.1843
5 Li :fxyz 0.0028 -0.0887 -0.0875
6 Li :g500 -1.0986 -0.0968 0.0335
7 Li :g500 -1.0986 -0.0968 0.0335
8 Li :g500 -1.0532 -0.4704 0.1389
9 F :dxy -0.0011 0.0035 -0.0212
10 F :dxy -0.0142 0.1117 -0.0224
11 F :dxy -0.1410 1.1521 -0.0014
12 F :fxyz 0.0010 -0.0006 -0.0940
13 F :fxyz -0.0053 0.0097 1.0531
14 F :g500 0.0029 -0.0254 -0.0147
15 F :g500 0.0029 -0.0254 -0.0147
16 F :g500 0.0032 -0.0250 -0.0154
Total CPU time used in SIRIUS : 2.76 seconds
Total wall time used in SIRIUS : 1.01 seconds
Date and time (Linux) : Thu Jan 23 07:32:36 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3493421423934109
Iter. 1: Coupled cluster CC2 energy : -107.3491322764186719
Iter. 2: Coupled cluster CC2 energy : -107.3530859972162830
Iter. 3: Coupled cluster CC2 energy : -107.3546850569380950
Iter. 4: Coupled cluster CC2 energy : -107.3546355853124936
Iter. 5: Coupled cluster CC2 energy : -107.3546060209704507
Iter. 6: Coupled cluster CC2 energy : -107.3546728328874451
Iter. 7: Coupled cluster CC2 energy : -107.3546868123206224
Iter. 8: Coupled cluster CC2 energy : -107.3546825515773548
Iter. 9: Coupled cluster CC2 energy : -107.3546820509046711
Iter. 10: Coupled cluster CC2 energy : -107.3546815126291989
Iter. 11: Coupled cluster CC2 energy : -107.3546811704263604
Iter. 12: Coupled cluster CC2 energy : -107.3546812775283001
Iter. 13: Coupled cluster CC2 energy : -107.3546813028146261
Iter. 14: Coupled cluster CC2 energy : -107.3546812546522631
Iter. 15: Coupled cluster CC2 energy : -107.3546812477834891
CC2 energy converged to within 0.10D-07 is -107.354681247783
Final 2-norm of the CC vector function: 3.55082457D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9736232209
Total MP2 energy: -107.3493421424
Total CC2 energy: -107.3546812478
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1882102773 5.1214621682
2 0.2327943628 6.3346568470
3 0.2357213906 6.4143053257
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.166470970472503
@@ 1 2 -107.121886885021681
@@ 1 3 -107.118959857197979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8981 %
Double Excitation Contribution : 9.1019 %
||T1||/||T2|| : 3.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.852782 |
| 1 1 | 2 4 | 170 | | 0.372094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.063030 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.066771 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083032 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1088 %
Double Excitation Contribution : 8.8912 %
||T1||/||T2|| : 3.2011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.571435 |
| 2 2 | 2 1 | 226 | | 0.317399 |
| 3 3 | 1 1 | 256 | | -0.571435 |
| 3 3 | 2 1 | 257 | | -0.317399 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071612 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.071612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.190902
Printed all double excitations greater than 0.059636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9210 %
Double Excitation Contribution : 10.0790 %
||T1||/||T2|| : 2.9869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.583323 |
| 2 2 | 2 1 | 226 | | 0.302171 |
| 3 3 | 1 1 | 256 | | 0.583323 |
| 3 3 | 2 1 | 257 | | 0.302171 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071930 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.064268 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.071930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.189653
Printed all double excitations greater than 0.063495
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.225
Start vector guessed from diagonal
... selected element no.256
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1868932155 5.0856230921
2 0.2299085583 6.2561301119
3 0.2323404694 6.3223057798
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.167788032323514
@@ 1 2 -107.124772689525784
@@ 1 3 -107.122340778403370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5601 %
Double Excitation Contribution (+/-): 1.2279 % / 2.2119 %
||T1||/||T2|| : 5.2982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.868845 |
| 1 1 | 2 4 | 170 | | 0.387786 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.038997 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042161 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.038997 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8295 %
Double Excitation Contribution (+/-): 1.2891 % / 1.8814 %
||T1||/||T2|| : 5.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.576085 |
| 2 2 | 2 1 | 226 | | 0.332012 |
| 3 3 | 1 1 | 256 | | 0.576085 |
| 3 3 | 2 1 | 257 | | 0.332012 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.007431 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008761 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.010002 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008448 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.012340 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.007590 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007842 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.013946 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014618 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.007368 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007970 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009971 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010693 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017077 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017931 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009784 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010315 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.018381 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.019556 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009835 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010448 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.011282 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.012019 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007259 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007639 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.013834 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.015038 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007536 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008195 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.013785 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014697 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007949 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008390 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.007287 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007492 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007431 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008761 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.010002 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008448 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.012340 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.007590 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007842 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.013946 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014618 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.007368 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007970 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009971 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010693 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017077 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017931 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009784 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.010315 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018381 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019556 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009835 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010448 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.011282 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.012019 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007259 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007639 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013834 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.015038 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007536 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008195 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.013785 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014697 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007949 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008390 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007287 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007492 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009317 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.029430 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.007658 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022738 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.022959 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.007334 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013577 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012685 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.011958 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028717 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022389 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008091 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028629 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025561 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009102 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018260 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019790 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.018110 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.020034 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022389 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008091 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.016674 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016235 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.011766 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010232 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010997 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009060 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010355 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028629 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.025561 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016235 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011766 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010174 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009102 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018260 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019790 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010232 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010997 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.018110 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.020034 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009060 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010355 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009317 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.029430 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007658 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022738 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022959 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.007334 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013577 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012685 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.007122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6931 %
Double Excitation Contribution (+/-): 1.0190 % / 2.2879 %
||T1||/||T2|| : 5.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.585458 |
| 2 2 | 2 1 | 226 | | -0.327435 |
| 3 3 | 1 1 | 256 | | 0.585458 |
| 3 3 | 2 1 | 257 | | 0.327435 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007654 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.008906 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.010230 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.009876 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011203 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007787 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.013896 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.015236 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008233 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010108 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010967 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.017189 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.018501 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.009450 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010471 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.018648 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.020046 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009637 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.010453 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.011435 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.012300 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007655 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.014084 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.015353 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008141 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014038 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014985 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007857 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008321 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.007437 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007618 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007654 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008906 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.010230 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009876 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011203 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007787 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.013896 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.015236 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.008233 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010108 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010967 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017189 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.018501 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009450 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.010471 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018648 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.020046 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009637 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010453 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.011435 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.012300 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007655 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.014084 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.015353 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007437 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008141 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014038 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014985 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007857 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008321 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007437 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007618 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009778 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.030448 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.007910 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023274 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.023423 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.007452 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013782 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012676 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011854 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.031899 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007924 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024719 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024704 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.031554 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.010043 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018983 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020040 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.019047 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.019902 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007924 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024719 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.018246 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011180 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.017448 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007693 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010401 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.010893 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009524 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009700 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.024704 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.031554 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011180 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.017448 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010509 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010043 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007693 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018983 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020040 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010401 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010893 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.019047 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.019902 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009524 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009700 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009778 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.030448 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007910 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023274 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.023423 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.007452 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013782 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012676 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.007274
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1710900266 4.6555964478
2 0.2501782521 6.8076965385
3 0.2534355984 6.8963334411
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.183591221202931
@@ 2 2 -107.104502995697572
@@ 2 3 -107.101245649364287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6560 %
Double Excitation Contribution : 9.3440 %
||T1||/||T2|| : 3.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.849990 |
| 1 2 | 2 1 | 126 | | 0.368942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.096683 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.067535 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.065639 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.190427
Printed all double excitations greater than 0.061136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0841 %
Double Excitation Contribution : 8.9159 %
||T1||/||T2|| : 3.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.799783 |
| 2 1 | 2 4 | 95 | | 0.460063 |
| 2 1 | 3 4 | 96 | | 0.195088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063149 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078618 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.080388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.201210 |
| 1 2 | 3 1 | 127 | | 0.821736 |
| 1 2 | 4 1 | 128 | | 0.289269 |
| 1 2 | 7 1 | 131 | | -0.251031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.095157 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.064084 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.067458 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.080982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059766
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707735936 4.6469858694
2 0.2495881031 6.7916377684
3 0.2513879262 6.8406134459
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.183907654147191
@@ 2 2 -107.105093144656607
@@ 2 3 -107.103293321570405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5004 %
Double Excitation Contribution (+/-): 1.1346 % / 2.3650 %
||T1||/||T2|| : 5.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.872053 |
| 1 2 | 2 1 | 126 | | 0.382309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048586 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039358 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6821 %
Double Excitation Contribution (+/-): 1.0936 % / 2.2243 %
||T1||/||T2|| : 5.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 127 | | -0.226947 |
| 2 1 | 1 4 | 94 | | 0.783831 |
| 2 1 | 2 4 | 95 | | 0.457228 |
| 2 1 | 3 4 | 96 | | 0.200645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038456 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6356 %
Double Excitation Contribution (+/-): 1.1028 % / 2.2616 %
||T1||/||T2|| : 5.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.212617 |
| 1 2 | 3 1 | 127 | | 0.795342 |
| 1 2 | 4 1 | 128 | | 0.296195 |
| 1 2 | 7 1 | 131 | | -0.270627 |
| 2 1 | 1 4 | 94 | | 0.235918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.043506 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.039024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1710900266 4.6555964478
2 0.2501782521 6.8076965385
3 0.2534355984 6.8963334411
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.183591221202931
@@ 3 2 -107.104502995697572
@@ 3 3 -107.101245649364287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6560 %
Double Excitation Contribution : 9.3440 %
||T1||/||T2|| : 3.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.849990 |
| 1 3 | 2 1 | 142 | | 0.368942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083751 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.096683 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.067535 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.065639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.190427
Printed all double excitations greater than 0.061136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0841 %
Double Excitation Contribution : 8.9159 %
||T1||/||T2|| : 3.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.799783 |
| 3 1 | 2 4 | 95 | | 0.460063 |
| 3 1 | 3 4 | 96 | | 0.195088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063149 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.080388 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.201210 |
| 1 3 | 3 1 | 143 | | 0.821736 |
| 1 3 | 4 1 | 144 | | 0.289269 |
| 1 3 | 7 1 | 147 | | -0.251031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.080982 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.095157 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.064084 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.067458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059766
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707735936 4.6469858694
2 0.2495881031 6.7916377684
3 0.2513879262 6.8406134459
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.183907654147177
@@ 3 2 -107.105093144656607
@@ 3 3 -107.103293321570405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5004 %
Double Excitation Contribution (+/-): 1.1346 % / 2.3650 %
||T1||/||T2|| : 5.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.872053 |
| 1 3 | 2 1 | 142 | | 0.382309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042910 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048586 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6821 %
Double Excitation Contribution (+/-): 1.0936 % / 2.2243 %
||T1||/||T2|| : 5.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 143 | | -0.226947 |
| 3 1 | 1 4 | 94 | | 0.783831 |
| 3 1 | 2 4 | 95 | | 0.457228 |
| 3 1 | 3 4 | 96 | | 0.200645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038561 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6356 %
Double Excitation Contribution (+/-): 1.1028 % / 2.2616 %
||T1||/||T2|| : 5.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.212617 |
| 1 3 | 3 1 | 143 | | 0.795342 |
| 1 3 | 4 1 | 144 | | 0.296195 |
| 1 3 | 7 1 | 147 | | -0.270627 |
| 3 1 | 1 4 | 94 | | 0.235918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.039024 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.043506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2327944565 6.3346593969
2 0.2340099608 6.3677349531
3 0.2999048629 8.1608264508
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.121886791314495
@@ 4 2 -107.120671286953566
@@ 4 3 -107.054776384883624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7467 %
Double Excitation Contribution : 9.2533 %
||T1||/||T2|| : 3.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.570312 |
| 2 3 | 2 1 | 97 | | 0.316780 |
| 3 2 | 1 1 | 65 | | 0.570285 |
| 3 2 | 2 1 | 66 | | 0.316765 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.065402 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.065405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.190522
Printed all double excitations greater than 0.060838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0118 %
Double Excitation Contribution : 8.9882 %
||T1||/||T2|| : 3.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.573489 |
| 2 3 | 2 1 | 97 | | 0.314755 |
| 3 2 | 1 1 | 65 | | -0.573347 |
| 3 2 | 2 1 | 66 | | -0.314677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.064972 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4137 %
Double Excitation Contribution : 9.5863 %
||T1||/||T2|| : 3.0711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.338166 |
| 2 3 | 2 1 | 97 | | 0.555416 |
| 3 2 | 1 1 | 65 | | -0.338047 |
| 3 2 | 2 1 | 66 | | 0.555216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.063315 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.063339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061923
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2323389500 6.3222644343
2 0.2338489166 6.3633527176
3 0.2999054288 8.1608418495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.122342297824105
@@ 4 2 -107.120832331149458
@@ 4 3 -107.054775818993420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6931 %
Double Excitation Contribution (+/-): 1.0191 % / 2.2879 %
||T1||/||T2|| : 5.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.585453 |
| 2 3 | 2 1 | 97 | | 0.327491 |
| 3 2 | 1 1 | 65 | | 0.585429 |
| 3 2 | 2 1 | 66 | | 0.327478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.007653 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008904 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.010228 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016901 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018240 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032896 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009544 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023018 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.023103 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.007285 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014995 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.007920 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016251 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024702 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.029100 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008409 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018984 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020299 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.019047 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.020222 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007859 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008323 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007900 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009490 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016542 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012463 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011568 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010108 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010966 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017190 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018503 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018651 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020049 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.011436 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012302 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.014085 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.015354 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014038 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.014985 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007436 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007616 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014995 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016251 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029101 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008409 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020300 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.020223 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008235 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009453 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010473 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009639 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010456 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007657 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007439 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008143 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007859 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008324 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009876 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011203 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007786 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013894 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015234 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010107 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010966 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017189 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.018502 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.018649 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.020048 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.011435 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012301 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.014084 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.015353 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014037 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.014984 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008760 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011185 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014695 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010402 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011110 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009526 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009992 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007653 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008905 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.010228 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016900 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018240 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032898 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009545 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023019 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.023104 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007920 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008760 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014695 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011111 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009993 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007436 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007616 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.008234 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009452 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010472 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009638 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010455 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007656 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007439 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008143 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009876 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011202 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007786 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.013894 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015235 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.007285 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007900 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009491 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016542 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012464 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011568 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024704 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011185 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018985 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010403 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.019048 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.007274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5646 %
Double Excitation Contribution (+/-): 1.0458 % / 2.3896 %
||T1||/||T2|| : 5.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.590640 |
| 2 3 | 2 1 | 97 | | 0.323893 |
| 3 2 | 1 1 | 65 | | -0.590588 |
| 3 2 | 2 1 | 66 | | -0.323869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007735 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.008996 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.010335 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.019365 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019595 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033737 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.009890 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023339 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.023371 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015512 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008230 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016741 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.025466 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029616 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008558 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019472 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020429 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.019357 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.020379 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007791 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008251 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010196 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010624 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016898 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012441 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011482 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010230 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011091 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017390 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018706 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018863 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020271 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.011552 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012428 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.014239 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.015522 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014183 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015142 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007512 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007696 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015512 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016742 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029619 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008559 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020431 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.020381 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008179 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009398 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010397 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009569 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010370 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007599 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008075 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007792 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008252 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010004 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011338 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007876 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.014069 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.015411 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010229 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011090 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.017387 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.018704 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018861 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.020269 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011551 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012426 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.014238 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.015521 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014183 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015141 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009186 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011435 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014784 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010636 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010933 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009503 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009841 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007735 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008996 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.010335 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.019365 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019596 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033740 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009891 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023341 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.023373 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008229 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009187 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014785 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010933 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009842 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007512 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007696 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008178 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009398 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010397 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009569 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010369 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007599 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008074 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010004 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011338 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007876 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014070 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015413 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010197 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010625 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016899 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012441 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011483 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.025468 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011435 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019474 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010636 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.019359 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.007414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2582 %
Double Excitation Contribution (+/-): 1.2314 % / 2.5104 %
||T1||/||T2|| : 5.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.352054 |
| 2 3 | 2 1 | 97 | | 0.570260 |
| 3 2 | 1 1 | 65 | | -0.352033 |
| 3 2 | 2 1 | 66 | | 0.570219 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.011452 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.013161 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022330 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014522 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.015496 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010029 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024150 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011510 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019191 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019683 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011807 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012704 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012706 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.013723 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.013892 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.014816 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.018433 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017245 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.032196 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009314 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.022557 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.022467 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010731 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011214 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012223 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013098 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009099 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009904 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008591 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009247 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010032 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011509 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019683 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012705 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013722 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009791 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010938 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.013589 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.014909 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009576 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010833 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.016698 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.018270 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.018244 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019676 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.011454 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.012388 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.013883 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.015198 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.013892 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.014815 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.009243 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009668 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010730 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011212 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012221 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013097 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009100 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009905 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008591 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009247 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.008693 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.010015 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.016542 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015328 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.025062 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.028446 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008355 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.018373 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019951 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.018315 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.019670 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011456 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.013160 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022330 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014523 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015495 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024148 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.016540 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015327 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.028449 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008357 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019956 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.019671 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009791 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010939 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.013589 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.014909 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009575 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010832 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.016694 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.018265 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.018239 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019670 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.011452 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.012385 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.013882 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.015196 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009243 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.009667 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.008692 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.010013 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.018431 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017243 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.032199 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009316 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.022564 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.022469 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019191 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.025064 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011809 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.018376 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012706 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196223
Printed all double excitations greater than 0.007737
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3546812477834891
Iter. 1: Coupled cluster CCSD energy : -107.3411766122054445
Iter. 2: Coupled cluster CCSD energy : -107.3454249966227536
Iter. 3: Coupled cluster CCSD energy : -107.3481466566445022
Iter. 4: Coupled cluster CCSD energy : -107.3478856165195481
Iter. 5: Coupled cluster CCSD energy : -107.3477367818745449
Iter. 6: Coupled cluster CCSD energy : -107.3477031305576332
Iter. 7: Coupled cluster CCSD energy : -107.3476910052247888
Iter. 8: Coupled cluster CCSD energy : -107.3476834899662009
Iter. 9: Coupled cluster CCSD energy : -107.3476846269119989
Iter. 10: Coupled cluster CCSD energy : -107.3476847226868500
Iter. 11: Coupled cluster CCSD energy : -107.3476850000300686
Iter. 12: Coupled cluster CCSD energy : -107.3476850711955848
Iter. 13: Coupled cluster CCSD energy : -107.3476850088163985
Iter. 14: Coupled cluster CCSD energy : -107.3476849567644251
Iter. 15: Coupled cluster CCSD energy : -107.3476849497747594
CCSD energy converged to within 0.10D-07 is -107.347684949775
Final 2-norm of the CC vector function: 2.70129086D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.3546812478
Total CCSD energy: -107.3476849498
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302297886 6.2648712352
2 0.2713815196 7.3846667976
3 0.2846924881 7.7468766763
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.117455161137812
@@ 1 2 -107.076303430163634
@@ 1 3 -107.062992461639794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0142 %
Double Excitation Contribution : 4.9858 %
||T1||/||T2|| : 4.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.846282 |
| 1 1 | 2 4 | 170 | | 0.402090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.044982 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.051380 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.045642 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.046792 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9960 %
Double Excitation Contribution : 5.0040 %
||T1||/||T2|| : 4.3571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.548588 |
| 2 2 | 2 1 | 226 | | 0.352223 |
| 3 3 | 1 1 | 256 | | -0.548588 |
| 3 3 | 2 1 | 257 | | -0.352223 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044845 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.044845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.586591 |
| 2 2 | 2 1 | 226 | | 0.320812 |
| 3 3 | 1 1 | 256 | | 0.586591 |
| 3 3 | 2 1 | 257 | | 0.320812 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012089 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009220 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.016821 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.011613 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012079 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.015271 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011942 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.022343 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.012345 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.026518 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013730 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.017052 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.010417 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009767 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.022467 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011734 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.023281 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012948 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012820 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.009893 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012089 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009220 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.016821 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.011613 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012079 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.015271 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011942 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.022343 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.012345 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026518 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013730 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.017052 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.010417 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009767 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.022467 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011734 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023281 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012948 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012820 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.009893 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.018090 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.030579 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044614 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.014841 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037152 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.011062 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.039836 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.011038 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.011665 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.012387 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014016 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.014216 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.011767 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.026075 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.010835 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.020738 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.020203 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.029364 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.024587 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.035167 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.011666 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028450 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.030304 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.009139 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010472 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.011139 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.024587 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.018905 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020128 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.015713 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.014916 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.035167 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.020128 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.010636 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.011666 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.028450 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.015713 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.030304 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.014916 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.009139 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010472 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.011139 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.018090 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.030579 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.044614 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.014841 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.037152 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.011062 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.039836 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.011038 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011665 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.012387 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014016 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.014216 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.011767 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.026075 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.010835 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.020738 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.020203 |
| 2 2 1 1 | 17 1 4 3 | 110 63 | 47099 | 0.009149 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011969 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011969 |
| 3 3 1 1 | 17 1 4 3 | 110 63 | 66405 | 0.009149 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011969 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.009059
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255775401 6.1382771115
2 0.2645989722 7.2001042931
3 0.2689914723 7.3196303013
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.122107409721465
@@ 1 2 -107.083085977611049
@@ 1 3 -107.078693477497126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3410 %
Double Excitation Contribution (+/-): 0.4721 % / 1.1870 %
||T1||/||T2|| : 7.6991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.838053 |
| 1 1 | 2 4 | 170 | | 0.415133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005895 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.008175 |
| 1 1 1 1 | 21 1 4 3 | 189 113 | (-) 17879 | 0.005512 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.005980 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005563 |
| 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005993 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008682 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006295 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012207 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.006015 |
| 1 1 1 1 | 1 21 4 3 | 169 133 | (-) 14329 | -0.007912 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.007826 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007823 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.013108 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.009325 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.005198 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.021000 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.008461 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024621 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.016708 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008320 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020448 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.022567 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.013215 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.007064 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.006043 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.010462 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | 0.011961 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.008786 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.009991 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.011385 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.006625 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006599 |
| 2 1 2 1 | 23 1 1 3 | 247 113 | (-) 30494 | -0.005369 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009309 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010319 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.010682 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.012040 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.020166 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.023342 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.006713 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007584 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017526 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021014 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.006512 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.017405 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.021263 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.005600 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.005796 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.005735 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006943 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005601 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006174 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006835 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.009080 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005239 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.006001 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009696 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.011386 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.008765 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.010554 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.008151 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.010113 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006599 |
| 3 1 3 1 | 23 1 1 3 | 278 113 | (-) 38616 | -0.005369 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009309 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010319 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.010682 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.012040 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.020166 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.023342 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.006713 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007584 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017526 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021014 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.006512 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.017405 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.021263 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.005600 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.005796 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.005735 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006943 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005601 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006174 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006835 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.009080 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005239 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.006001 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009696 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.011386 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.008765 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.010554 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.008151 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.010113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.005152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4378 %
Double Excitation Contribution (+/-): 0.5402 % / 1.0221 %
||T1||/||T2|| : 7.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.533139 |
| 2 2 | 2 1 | 226 | | 0.360719 |
| 2 2 | 3 1 | 227 | | 0.226946 |
| 3 3 | 1 1 | 256 | | 0.533139 |
| 3 3 | 2 1 | 257 | | 0.360719 |
| 3 3 | 3 1 | 258 | | 0.226946 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.005408 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005659 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007635 |
| 2 1 2 1 | 2 13 1 3 | 226 125 | (-) 25550 | 0.005062 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.005289 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.005931 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006804 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007567 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.005340 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.005807 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.009579 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.010722 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006987 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007748 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.010757 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012452 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007224 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008348 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007020 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008106 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005671 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006301 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008641 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.010404 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005775 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006929 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009064 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010819 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006516 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007624 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005883 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005408 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005659 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007635 |
| 3 1 3 1 | 2 13 1 3 | 257 125 | (-) 33021 | 0.005062 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005289 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.005931 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006804 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007567 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.005340 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005807 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009579 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.010722 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006987 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007748 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010757 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012452 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007224 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008348 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007020 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008106 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005671 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006301 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008641 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010404 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005775 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006929 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009064 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010819 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006516 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007624 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005883 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015435 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.016048 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005039 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017951 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005282 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.005665 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006290 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.006499 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008693 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.010579 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.011345 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005168 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.006866 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011804 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010650 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.015281 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012316 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.005111 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011569 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012424 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011713 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013696 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | (-) 37353 | 0.005114 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010650 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.009437 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011239 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006902 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008330 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.008202 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.007329 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008490 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015281 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012316 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011239 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006902 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010412 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005746 |
| 3 2 3 2 | 9 3 1 1 | 264 227 | (-) 34943 | 0.005080 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.005111 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011569 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012424 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008330 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.008202 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005746 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011713 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013696 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007329 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008490 |
| 3 2 3 2 | 3 9 1 1 | 258 233 | (-) 33386 | -0.005080 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | (-) 32882 | -0.005114 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015435 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016048 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005039 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017951 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005282 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.005665 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006290 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006499 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008693 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.010579 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011345 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005168 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006866 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005479 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005479 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005479 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.005000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3683 %
Double Excitation Contribution (+/-): 0.4043 % / 1.2274 %
||T1||/||T2|| : 7.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.549651 |
| 2 2 | 2 1 | 226 | | -0.360411 |
| 2 2 | 3 1 | 227 | | -0.207028 |
| 3 3 | 1 1 | 256 | | 0.549651 |
| 3 3 | 2 1 | 257 | | 0.360411 |
| 3 3 | 3 1 | 258 | | 0.207028 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005750 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.005708 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008007 |
| 2 1 2 1 | 2 13 1 3 | 226 125 | (-) 25550 | -0.005209 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.005501 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.006709 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.007986 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.005557 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005952 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009519 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011267 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.006592 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.008008 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010859 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.012976 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006962 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008490 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007064 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008451 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005467 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.006434 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008796 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010791 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005641 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006992 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009214 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011214 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006358 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007696 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.006074 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005750 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005708 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008007 |
| 3 1 3 1 | 2 13 1 3 | 257 125 | (-) 33021 | 0.005209 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005501 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006709 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007986 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.005557 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005952 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009519 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011267 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006592 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008008 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010859 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012976 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006962 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008490 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007064 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008451 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005467 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006434 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008796 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010791 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005641 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006992 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009214 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011214 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006358 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007696 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.006074 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.016321 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016733 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.005260 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.018620 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005469 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.005863 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006510 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.006701 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009031 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.010762 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011437 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | -0.006396 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013940 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.012500 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011292 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018081 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.006066 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.010980 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014158 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011781 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.014573 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | (-) 37353 | -0.005245 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.012500 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.010865 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.006198 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012937 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.005359 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.007165 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009825 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006965 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008935 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011292 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.018081 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.006198 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012937 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.011374 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006317 |
| 3 2 3 2 | 9 3 1 1 | 264 227 | (-) 34943 | -0.005306 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.006066 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005359 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.010980 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014158 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.007165 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009825 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006317 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011781 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014573 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.006965 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008935 |
| 3 2 3 2 | 3 9 1 1 | 258 233 | (-) 33386 | -0.005306 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | (-) 32882 | -0.005245 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016321 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016733 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005260 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.018620 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005469 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.005863 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006510 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006701 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009031 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.010762 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011437 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006396 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005656 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005605 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005605 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.005110
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130830313 5.7982842320
2 0.2882412886 7.8434444493
3 0.2937632872 7.9937056739
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.134601918522932
@@ 2 2 -107.059443661172480
@@ 2 3 -107.053921662605845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9122 %
Double Excitation Contribution : 5.0878 %
||T1||/||T2|| : 4.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.843824 |
| 1 2 | 2 1 | 126 | | 0.398991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059773 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.054048 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.056749 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.047454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0274 %
Double Excitation Contribution : 4.9726 %
||T1||/||T2|| : 4.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.766183 |
| 2 1 | 2 4 | 95 | | 0.510388 |
| 2 1 | 3 4 | 96 | | 0.261461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.046031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0452 %
Double Excitation Contribution : 4.9548 %
||T1||/||T2|| : 4.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.253739 |
| 1 2 | 3 1 | 127 | | 0.806940 |
| 1 2 | 4 1 | 128 | | 0.311482 |
| 1 2 | 7 1 | 131 | | -0.308507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.057868 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.050696 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.057617 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.045188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044519
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108688272 5.7380326749
2 0.2858374793 7.7780334703
3 0.2897758379 7.8852016608
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.136816122571062
@@ 2 2 -107.061847470495351
@@ 2 3 -107.057909111840701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2966 %
Double Excitation Contribution (+/-): 0.4442 % / 1.2592 %
||T1||/||T2|| : 7.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.844453 |
| 1 2 | 2 1 | 126 | | 0.409611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.029258 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.026793 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.028275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3673 %
Double Excitation Contribution (+/-): 0.4182 % / 1.2145 %
||T1||/||T2|| : 7.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.747562 |
| 2 1 | 2 4 | 95 | | 0.514309 |
| 2 1 | 3 4 | 96 | | 0.273604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005338 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005405 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007862 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005563 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007333 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010910 |
| 2 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | -0.007111 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005288 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.006898 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006989 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007635 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.005923 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.012755 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009861 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.018667 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007678 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.022309 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014047 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008206 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009427 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.009276 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010673 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.018026 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020980 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.005480 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006291 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015329 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018465 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006030 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.015938 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.019338 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005876 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005172 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005666 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005933 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007915 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.005154 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008783 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006820 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.013359 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005886 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015221 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010734 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012453 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014039 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008182 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005391 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007114 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009305 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013957 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010411 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013085 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.010065 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.012389 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005514 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005615 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006510 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.006663 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007690 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012140 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014255 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010829 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.012999 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.010014 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.012403 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005495 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.006382 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007779 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.006241 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006945 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005119 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005223 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005842 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005831 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008060 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018301 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019759 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011625 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006470 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008489 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.010122 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.015525 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.020822 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.006154 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.014963 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.018553 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.006141 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.016065 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.019403 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005358 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007492 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006686 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006634 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (+) 27403 | 0.005642 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.006551 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.005934 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005254 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005663 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.006013 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.007932 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005989 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007385 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005348 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006610 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | (+) 27434 | 0.005231 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.006468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.005111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3534 %
Double Excitation Contribution (+/-): 0.4251 % / 1.2215 %
||T1||/||T2|| : 7.7287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.284240 |
| 1 2 | 3 1 | 127 | | 0.772392 |
| 1 2 | 4 1 | 128 | | 0.322545 |
| 1 2 | 7 1 | 131 | | -0.336294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.026388 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.027129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025664
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130830313 5.7982842320
2 0.2882412886 7.8434444493
3 0.2937632872 7.9937056739
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.134601918522947
@@ 3 2 -107.059443661172480
@@ 3 3 -107.053921662605859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9122 %
Double Excitation Contribution : 5.0878 %
||T1||/||T2|| : 4.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.843824 |
| 1 3 | 2 1 | 142 | | 0.398991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.047454 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059773 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.054048 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.056749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0274 %
Double Excitation Contribution : 4.9726 %
||T1||/||T2|| : 4.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.766183 |
| 3 1 | 2 4 | 95 | | 0.510388 |
| 3 1 | 3 4 | 96 | | 0.261461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.046031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0452 %
Double Excitation Contribution : 4.9548 %
||T1||/||T2|| : 4.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.253739 |
| 1 3 | 3 1 | 143 | | 0.806940 |
| 1 3 | 4 1 | 144 | | 0.311482 |
| 1 3 | 7 1 | 147 | | -0.308507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.045188 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.057868 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.050696 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.057617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108688272 5.7380326749
2 0.2858374793 7.7780334703
3 0.2897758379 7.8852016608
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.136816122571062
@@ 3 2 -107.061847470495366
@@ 3 3 -107.057909111840701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2966 %
Double Excitation Contribution (+/-): 0.4442 % / 1.2592 %
||T1||/||T2|| : 7.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.844453 |
| 1 3 | 2 1 | 142 | | 0.409611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.029258 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.026793 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.028275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3673 %
Double Excitation Contribution (+/-): 0.4182 % / 1.2145 %
||T1||/||T2|| : 7.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.747562 |
| 3 1 | 2 4 | 95 | | 0.514309 |
| 3 1 | 3 4 | 96 | | 0.273604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005338 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005405 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007862 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005563 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007333 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010910 |
| 3 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | -0.007111 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005288 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.006898 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006989 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007635 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.005923 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.012755 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009861 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.018667 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007678 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.022309 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014047 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008489 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010122 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015525 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020822 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006154 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.014963 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018553 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006141 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.016065 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.019403 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005934 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005254 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005663 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.006013 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007932 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.005154 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008783 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006820 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.013359 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005886 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015221 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010734 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012453 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014039 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008182 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006510 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007690 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014255 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.012999 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.012403 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005495 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005391 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007114 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009305 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013957 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010411 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013085 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.010065 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.012389 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005514 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.006382 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007779 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.006241 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006945 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005119 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005223 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005831 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008060 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018301 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019759 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011625 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006470 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005842 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009427 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.010673 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.020980 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006291 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.018465 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.006030 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.019338 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.005876 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005666 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.007915 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005358 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007492 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007385 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006610 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.006468 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006686 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006634 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (+) 27434 | 0.005642 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.006551 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008206 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.009276 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.018026 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.005480 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015329 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.015938 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005172 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005933 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005989 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005348 |
| 4 2 1 1 | 12 11 4 4 | 60 104 | (+) 69094 | -0.005231 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005615 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.006663 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012140 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.010829 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.010014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.005111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3534 %
Double Excitation Contribution (+/-): 0.4251 % / 1.2215 %
||T1||/||T2|| : 7.7287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.284240 |
| 1 3 | 3 1 | 143 | | 0.772392 |
| 1 3 | 4 1 | 144 | | 0.322545 |
| 1 3 | 7 1 | 147 | | -0.336294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.026388 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.027129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025664
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713816266 7.3846697093
2 0.2725535629 7.4165597175
3 0.3468741411 9.4389255258
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.076303323162890
@@ 4 2 -107.075131386888899
@@ 4 3 -107.000810808679404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8634 %
Double Excitation Contribution : 5.1366 %
||T1||/||T2|| : 4.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.548210 |
| 2 3 | 2 1 | 97 | | 0.351954 |
| 3 2 | 1 1 | 65 | | 0.548211 |
| 3 2 | 2 1 | 66 | | 0.351954 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011280 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011236 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011236 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011280 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011477 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.015964 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.010961 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018255 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.020195 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039110 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.012036 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.034753 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.010473 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.037450 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.010363 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.010981 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011675 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013003 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.013249 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015847 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.017186 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.032140 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.009945 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.027593 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.028916 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009764 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.010540 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014916 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012481 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013851 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025129 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022695 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.022735 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011783 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022314 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025759 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016748 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021448 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022272 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012069 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.009187 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015847 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017186 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.032140 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.009945 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.027593 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.028916 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.010632 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015425 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016417 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012444 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013552 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014916 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010244 |
| 4 1 1 1 | 3 55 1 4 | 3 223 | 66391 | 0.009367 |
| 4 1 1 1 | 10 55 2 4 | 26 223 | 66414 | -0.009145 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014423 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012123 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.012100 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.009459 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015784 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011784 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.022314 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.025760 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.016748 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021448 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022272 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.010156 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011219 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012286 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020848 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018391 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.017193 |
| 3 1 2 1 | 11 40 1 3 | 75 152 | 57517 | -0.009145 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014423 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012123 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.012100 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011477 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015964 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010961 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009764 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.010540 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018255 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020195 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039110 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.012036 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.034753 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010473 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.037450 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.010363 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011219 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012286 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020848 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018391 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017193 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.012069 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.009187 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.010632 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015425 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016417 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012444 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013552 |
| 2 1 3 1 | 11 40 1 3 | 106 152 | 57548 | -0.009235 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012637 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010244 |
| 2 1 3 1 | 19 40 1 3 | 114 152 | 57556 | 0.009367 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.009459 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015784 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010981 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011675 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013003 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.013249 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.010156 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012481 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.013851 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025129 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022695 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022735 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | 66383 | -0.009235 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.009066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0657 %
Double Excitation Contribution : 4.9343 %
||T1||/||T2|| : 4.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.550405 |
| 2 3 | 2 1 | 97 | | 0.351156 |
| 3 2 | 1 1 | 65 | | -0.550405 |
| 3 2 | 2 1 | 66 | | -0.351156 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.011344 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.011344 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011344 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011344 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011494 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.016010 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.011001 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.015677 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.018582 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.038286 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.011584 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034560 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.010479 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.037465 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.010311 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.010966 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011654 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013016 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.013242 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.015677 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017014 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.032017 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.009892 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027644 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.029062 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.008968 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009822 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.010611 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.014902 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009353 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.011907 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023931 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022287 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022526 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011830 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022404 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.009013 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025873 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016821 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009107 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021550 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022372 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012119 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.009225 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015677 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017014 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.032017 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.009892 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.027644 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029062 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.010607 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015402 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016395 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012438 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013541 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014902 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009964 |
| 4 1 1 1 | 3 55 1 4 | 3 223 | 66391 | 0.009397 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011890 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011253 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.011670 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.009482 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.015844 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011830 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022404 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.009013 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025873 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016821 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009107 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021550 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022372 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.010115 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010921 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.011907 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020496 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018265 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017187 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.011890 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011253 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | -0.011670 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011494 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016010 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.011001 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008968 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009822 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.010611 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015677 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.018582 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038286 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.011584 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.034560 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010479 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.037465 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.010311 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010921 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.011907 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020496 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018265 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017187 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012119 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.009225 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.010607 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.015402 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.016395 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012438 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013541 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.011890 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.009964 |
| 2 1 3 1 | 19 40 1 3 | 114 152 | 57556 | -0.009397 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.009482 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015844 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010966 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011654 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013016 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.013242 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.010115 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009353 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.011907 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023931 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022287 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022526 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.008885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0572 %
Double Excitation Contribution : 4.9428 %
||T1||/||T2|| : 4.3854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.396594 |
| 2 3 | 2 1 | 97 | | 0.530693 |
| 3 2 | 1 1 | 65 | | -0.396536 |
| 3 2 | 2 1 | 66 | | 0.530615 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010891 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010882 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010884 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010893 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011683 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.013109 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.012092 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.028006 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.024578 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.028627 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.010244 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009603 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.011234 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.009093 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.022620 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.018954 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.022492 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.011089 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021883 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.011842 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.008942 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015061 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020183 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.037270 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.012043 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033615 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.009950 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.036115 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.010175 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010716 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011391 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012598 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.012919 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009704 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.009341 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014886 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018832 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010308 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015910 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015578 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.011235 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.009094 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.022623 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.018956 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022495 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.009146 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015307 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011427 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021766 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.025028 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016618 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020996 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021886 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.011844 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.008943 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.010177 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010718 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011393 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012600 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.012921 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.010789 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014883 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018829 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.010306 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015908 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015576 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015482 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.010691 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012043 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.017438 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030324 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.010147 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026656 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.027781 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009464 |
| 3 1 2 1 | 25 38 1 3 | 89 150 | 57279 | 0.010300 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011684 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013110 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.012094 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.028010 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.024582 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028631 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012045 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017440 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.030329 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.010149 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.026660 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.027785 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.009145 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.015304 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011425 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.021763 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.025024 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016615 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020993 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011827 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.011289 |
| 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | -0.010532 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.010791 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.010245 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009604 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.011090 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015484 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.010693 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009465 |
| 2 1 3 1 | 9 52 1 4 | 104 220 | 66114 | 0.010301 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.015063 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020186 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037275 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.012044 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033620 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.009952 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.036120 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009706 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.009342 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011829 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.011290 |
| 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | -0.010533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.008893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2689890507 7.3195644063
2 0.2722616219 7.4086155995
3 0.3464855996 9.4283527739
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.078695899094342
@@ 4 2 -107.075423327861699
@@ 4 3 -107.001199350177359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3682 %
Double Excitation Contribution (+/-): 0.4043 % / 1.2275 %
||T1||/||T2|| : 7.7642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.549652 |
| 2 3 | 2 1 | 97 | | 0.360413 |
| 2 3 | 3 1 | 98 | | 0.207007 |
| 3 2 | 1 1 | 65 | | 0.549650 |
| 3 2 | 2 1 | 66 | | 0.360412 |
| 3 2 | 3 1 | 67 | | 0.207006 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005605 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005656 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005656 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005605 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005750 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005709 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008008 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005501 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007732 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009173 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019003 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.005748 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017256 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.005218 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018741 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.005156 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005495 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005843 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006514 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.006658 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006205 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007468 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011292 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015400 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010982 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.013636 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011781 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014452 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | (-) 56993 | -0.005286 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006358 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007697 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.005945 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012146 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011411 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011610 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005952 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009520 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011266 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010860 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012976 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007065 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008451 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008796 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010791 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009215 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011214 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006074 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006205 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007468 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015400 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013636 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014452 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005556 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006592 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008008 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006962 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008491 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005467 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006435 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005640 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006992 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006358 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007697 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006345 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006191 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.006619 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006710 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007985 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005952 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.009520 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.011266 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.010860 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012976 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007065 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008451 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008796 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010791 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009215 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011214 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005210 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006199 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009823 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007164 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009178 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.006964 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008763 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006345 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006191 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.006619 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005750 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005709 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008008 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005501 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | (-) 65828 | -0.005286 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007732 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009173 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019003 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.005748 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017256 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.005218 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018741 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.005156 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009823 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009178 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008763 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.006074 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.005556 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.006592 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008008 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006962 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008491 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005467 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006435 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005640 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006992 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006710 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007985 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005495 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005843 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006514 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006658 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005210 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.005945 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012146 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011411 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011610 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011292 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006199 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010982 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007164 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011781 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.005110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3064 %
Double Excitation Contribution (+/-): 0.4140 % / 1.2795 %
||T1||/||T2|| : 7.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.559166 |
| 2 3 | 2 1 | 97 | | 0.356923 |
| 3 2 | 1 1 | 65 | | -0.559167 |
| 3 2 | 2 1 | 66 | | -0.356922 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005725 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005725 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005725 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005725 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005859 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005807 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008142 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.005588 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009211 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010191 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019840 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.006096 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017700 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.005325 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.019117 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.005281 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005608 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005962 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006640 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.006782 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.006424 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007719 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011812 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015789 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011440 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013868 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012151 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014657 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | (-) 56993 | 0.005338 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006258 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007584 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006205 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.006863 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012605 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.011465 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011543 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006036 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009651 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011421 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.011011 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013163 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007143 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008557 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008921 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010952 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009334 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011369 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006159 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006424 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007719 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015789 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013868 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014657 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005489 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006506 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007900 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006856 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008368 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005382 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006345 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005554 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006895 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006258 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007584 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007056 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006090 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.006228 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.006808 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008101 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006036 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009651 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011421 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011011 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013163 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007143 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008557 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008921 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010952 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009334 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011369 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006379 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009869 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007385 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009111 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007012 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008614 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007056 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006090 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | 0.006228 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005859 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005807 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008142 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005588 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | (-) 65828 | -0.005338 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009211 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010191 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019840 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.006096 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017700 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.005325 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019117 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.005281 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009869 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009111 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008614 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006159 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.005489 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006506 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.007900 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.006856 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.008368 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.005382 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.006345 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005554 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006895 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006808 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008101 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005608 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005962 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006640 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006782 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006205 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006863 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012605 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011465 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011543 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011812 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006379 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011440 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007385 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012151 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2866 %
Double Excitation Contribution (+/-): 0.4536 % / 1.2598 %
||T1||/||T2|| : 7.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.412884 |
| 2 3 | 2 1 | 97 | | 0.530589 |
| 3 2 | 1 1 | 65 | | -0.413204 |
| 3 2 | 2 1 | 66 | | 0.531052 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005428 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005456 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005451 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005423 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006085 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005820 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.007694 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014744 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.012937 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014892 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005333 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010780 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.006457 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010966 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011963 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.008632 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.010032 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009830 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011690 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | (-) 57125 | -0.005558 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009001 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010979 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005941 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008697 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008486 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018452 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.005436 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016659 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018068 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005340 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005673 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006294 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.006468 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006726 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007728 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008329 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009775 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005368 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006806 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008263 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006610 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008098 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.006452 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011954 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010024 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011681 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.006471 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007697 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.005765 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009087 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010945 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010443 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012554 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.006926 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008339 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008542 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010522 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008993 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010969 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005936 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005335 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005668 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006288 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.006462 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.005608 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006731 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007734 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008335 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009782 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.005372 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006811 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008269 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006614 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008104 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.005501 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007752 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.005354 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007527 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006736 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011994 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014966 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010587 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013168 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011357 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.013918 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006080 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005815 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.007689 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014732 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.012927 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014881 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010772 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007521 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006730 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014953 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013157 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.013905 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.006477 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007704 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.005770 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009095 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010955 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010452 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012565 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.006932 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008347 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008550 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010532 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005821 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.005578 |
| 2 1 3 1 | 22 42 1 3 | 117 154 | (-) 57811 | 0.005307 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.005603 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005328 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | (-) 65991 | -0.005553 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.005496 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007745 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.005349 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008691 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008477 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018436 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.005431 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016644 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018052 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010958 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011983 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005816 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.008625 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010577 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.005573 |
| 3 2 2 2 | 4 1 1 1 | 68 225 | (-) 66708 | 0.005302 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009822 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.005236
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3476849497747594
Iter. 1: Coupled cluster CC3 energy : -107.3601119259580656
Iter. 2: Coupled cluster CC3 energy : -107.3593239942108681
Iter. 3: Coupled cluster CC3 energy : -107.3594664774354328
Iter. 4: Coupled cluster CC3 energy : -107.3595897332317577
Iter. 5: Coupled cluster CC3 energy : -107.3596128744220835
Iter. 6: Coupled cluster CC3 energy : -107.3595979874780397
Iter. 7: Coupled cluster CC3 energy : -107.3595983676741525
Iter. 8: Coupled cluster CC3 energy : -107.3596002688966138
Iter. 9: Coupled cluster CC3 energy : -107.3595998046337314
Iter. 10: Coupled cluster CC3 energy : -107.3595999698583796
Iter. 11: Coupled cluster CC3 energy : -107.3596000386166622
Iter. 12: Coupled cluster CC3 energy : -107.3595999830959897
Iter. 13: Coupled cluster CC3 energy : -107.3595999788169451
CC3 energy converged to within 0.10D-07 is -107.359599978817
Final 2-norm of the CC vector function: 3.81808431D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.3476849498
Total CC3 energy: -107.3595999788
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.284692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237196529 6.0877214303
2 0.2673051634 7.2737435025
3 0.2761063025 7.5132346805
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.135880325920866
@@ 1 2 -107.092294815421042
@@ 1 3 -107.083493676303647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4946 %
Double Excitation Contribution : 10.5054 %
||T1||/||T2|| : 2.9187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.822996 |
| 1 1 | 2 4 | 170 | | 0.393105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.068667 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.072075 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.090102 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.090102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.189203
Printed all double excitations greater than 0.064824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3392 %
Double Excitation Contribution : 9.6608 %
||T1||/||T2|| : 3.0580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.533489 |
| 2 2 | 2 1 | 226 | | 0.347129 |
| 3 3 | 1 1 | 256 | | -0.533489 |
| 3 3 | 2 1 | 257 | | -0.347129 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.072122 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.072122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.190094
Printed all double excitations greater than 0.062164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5081 %
Double Excitation Contribution : 11.4919 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.557453 |
| 2 2 | 2 1 | 226 | | 0.325428 |
| 3 3 | 1 1 | 256 | | 0.557453 |
| 3 3 | 2 1 | 257 | | 0.325428 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.073818 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.073818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.188157
Printed all double excitations greater than 0.067800
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= 0.276106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223765 6.088948
2 0.267333 7.274506
3 0.276169 7.514937
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.083431101642404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5450 %
Double Excitation Contribution : 10.4550 %
||T1||/||T2|| : 2.9266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.823229 |
| 1 1 | 2 4 | 170 | | 0.393201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.068508 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.071949 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.089752 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.089752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.189256
Printed all double excitations greater than 0.064668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3754 %
Double Excitation Contribution : 9.6246 %
||T1||/||T2|| : 3.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.533587 |
| 2 2 | 2 1 | 226 | | 0.347225 |
| 3 3 | 1 1 | 256 | | -0.533587 |
| 3 3 | 2 1 | 257 | | -0.347225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071928 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.071928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9060
Printed all single excitations greater than 0.190132
Printed all double excitations greater than 0.062047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5673 %
Double Excitation Contribution : 11.4327 %
||T1||/||T2|| : 2.7833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.557650 |
| 2 2 | 2 1 | 226 | | 0.325518 |
| 3 3 | 1 1 | 256 | | 0.557650 |
| 3 3 | 2 1 | 257 | | 0.325518 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.073593 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.073593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9191
Printed all single excitations greater than 0.188220
Printed all double excitations greater than 0.067625
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= 0.267333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223814 6.090283
2 0.267361 7.275272
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.092238660743064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5953 %
Double Excitation Contribution : 10.4047 %
||T1||/||T2|| : 2.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.823468 |
| 1 1 | 2 4 | 170 | | 0.393296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.068349 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.071828 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.089399 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.089399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.189310
Printed all double excitations greater than 0.064513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4119 %
Double Excitation Contribution : 9.5881 %
||T1||/||T2|| : 3.0708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.533688 |
| 2 2 | 2 1 | 226 | | 0.347308 |
| 3 3 | 1 1 | 256 | | -0.533688 |
| 3 3 | 2 1 | 257 | | -0.347308 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071733 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.071733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9062
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061929
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224047 6.096640
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224047 6.096632
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.135552882014053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8314 %
Double Excitation Contribution : 10.1686 %
||T1||/||T2|| : 2.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.824369 |
| 1 1 | 2 4 | 170 | | 0.393788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.067584 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.071242 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.087705 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.087705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.189559
Printed all double excitations greater than 0.063776
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.268991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2209045505 6.0111185980
2 0.2624002531 7.1402741044
3 0.2658842643 7.2350788725
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.138695428294625
@@ 1 2 -107.097199725699454
@@ 1 3 -107.093715714471173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1333 %
Double Excitation Contribution (+/-): 1.3667 % / 2.5000 %
||T1||/||T2|| : 4.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.835686 |
| 1 1 | 2 4 | 170 | | 0.411773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.042382 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.045188 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.042382 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.045188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6770 %
Double Excitation Contribution (+/-): 1.4212 % / 1.9018 %
||T1||/||T2|| : 5.3938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.532434 |
| 2 2 | 2 1 | 226 | | 0.360900 |
| 2 2 | 3 1 | 227 | | 0.215464 |
| 3 3 | 1 1 | 256 | | 0.532434 |
| 3 3 | 2 1 | 257 | | 0.360900 |
| 3 3 | 3 1 | 258 | | 0.215464 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008934 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008031 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.013011 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.009620 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007677 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008661 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.014293 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014634 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.009437 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009867 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.010190 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.011068 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007400 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017162 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017975 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.012034 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.012528 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | -0.007412 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017251 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018932 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011252 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012363 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010447 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011511 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008265 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008793 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011669 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013597 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007647 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008886 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011281 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013096 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008109 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009212 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008934 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008031 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.013011 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.009620 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007677 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008661 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014293 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014634 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009437 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009867 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010190 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011068 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007400 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017162 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017975 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.012034 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012528 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007412 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017251 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018932 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011252 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012363 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010447 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011511 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008265 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008793 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011669 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013597 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007647 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008886 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011281 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013096 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008109 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009212 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025967 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022341 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021736 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014538 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014624 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013680 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007725 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028661 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024697 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.030530 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023372 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010933 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018400 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018834 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015049 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017381 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024697 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020572 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021582 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012959 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009186 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012879 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012301 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009180 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010698 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.030530 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023372 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021582 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012959 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016523 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007427 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010933 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009186 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018400 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018834 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012879 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012301 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007427 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015049 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017381 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009180 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010698 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025967 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022341 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021736 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014538 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014624 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013680 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.007292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5320 %
Double Excitation Contribution (+/-): 0.9403 % / 2.5277 %
||T1||/||T2|| : 5.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.545179 |
| 2 2 | 2 1 | 226 | | -0.359735 |
| 2 2 | 3 1 | 227 | | -0.197776 |
| 3 3 | 1 1 | 256 | | 0.545179 |
| 3 3 | 2 1 | 257 | | 0.359735 |
| 3 3 | 3 1 | 258 | | 0.197776 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009329 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.010512 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011040 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.007832 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008230 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.014318 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.015343 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009061 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.010226 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010520 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.011291 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.017193 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.018790 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.011588 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.012926 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007656 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017470 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019626 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010989 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012573 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010502 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011966 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008025 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008995 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011856 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014035 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007509 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008972 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011405 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013531 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007917 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009325 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009329 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010512 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011040 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.007832 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008230 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014318 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.015343 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009061 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.010226 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010520 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011291 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017193 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.018790 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011588 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012926 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007656 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017470 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019626 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010989 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012573 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010502 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011966 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008025 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008995 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011856 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014035 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007509 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008972 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011405 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013531 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007917 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009325 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007557 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.027225 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023170 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.022429 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.015019 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014874 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013796 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.030673 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026397 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022902 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.033291 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.011903 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017524 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021142 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.015359 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.018086 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026397 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.021727 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012446 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.023050 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009727 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011317 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014386 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009064 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010893 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022902 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.033291 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012446 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.023050 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016980 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.007625 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007824 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011903 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009727 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.007625 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017524 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021142 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011317 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014386 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007824 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015359 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018086 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009064 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010893 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007557 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027225 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023170 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022429 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.015019 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014874 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.007449
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= 0.265884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220923 6.011632
2 0.262410 7.140530
3 0.265899 7.235484
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.093700824271338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1407 %
Double Excitation Contribution (+/-): 1.3637 % / 2.4957 %
||T1||/||T2|| : 4.9911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.835731 |
| 1 1 | 2 4 | 170 | | 0.411760 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.042324 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.045129 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.042324 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.045129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6821 %
Double Excitation Contribution (+/-): 1.4185 % / 1.8994 %
||T1||/||T2|| : 5.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.532464 |
| 2 2 | 2 1 | 226 | | 0.360896 |
| 2 2 | 3 1 | 227 | | 0.215462 |
| 3 3 | 1 1 | 256 | | 0.532464 |
| 3 3 | 2 1 | 257 | | 0.360896 |
| 3 3 | 3 1 | 258 | | 0.215462 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008930 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008016 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.012990 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.009607 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007671 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008650 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.014274 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014615 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.009425 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009856 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.010177 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.011056 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007392 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017145 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017958 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.012024 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.012518 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | -0.007406 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017238 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018918 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011244 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012354 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010440 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011504 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008260 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008788 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011664 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013592 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007643 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008882 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011278 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013092 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008106 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009209 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008930 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008016 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.012990 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.009607 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007671 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008650 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014274 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014615 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009425 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009856 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010177 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011056 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007392 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017145 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017958 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.012024 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012518 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007406 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017238 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018918 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011244 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012354 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010440 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011504 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008260 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008788 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011664 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013592 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007643 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008882 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011278 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013092 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008106 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009209 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025938 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022329 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021729 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014521 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014616 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013676 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007724 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028614 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024659 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.030494 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023343 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010920 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018386 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018821 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015042 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017374 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024659 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020542 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021558 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012943 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009175 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012870 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012292 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009175 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010693 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.030494 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023343 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021558 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012943 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016511 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007423 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010920 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009175 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018386 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018821 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012870 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012292 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007423 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015042 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017374 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009175 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010693 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025938 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022329 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021729 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014521 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014616 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013676 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.007286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5373 %
Double Excitation Contribution (+/-): 0.9387 % / 2.5239 %
||T1||/||T2|| : 5.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.545206 |
| 2 2 | 2 1 | 226 | | -0.359743 |
| 2 2 | 3 1 | 227 | | -0.197760 |
| 3 3 | 1 1 | 256 | | 0.545206 |
| 3 3 | 2 1 | 257 | | 0.359743 |
| 3 3 | 3 1 | 258 | | 0.197760 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009327 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.010493 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011022 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.007820 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008217 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.014299 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.015324 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009051 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.010215 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010507 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.011277 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.017176 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.018773 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.011578 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.012915 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007650 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017457 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019613 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010981 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012564 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010495 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011959 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008021 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008990 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011850 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014029 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007505 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008968 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011401 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013527 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007914 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009322 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009327 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010493 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011022 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.007820 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008217 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014299 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.015324 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009051 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.010215 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010507 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011277 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017176 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.018773 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011578 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012915 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007650 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017457 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019613 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010981 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012564 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010495 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011959 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008021 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008990 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011850 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014029 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007505 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008968 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011401 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013527 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007914 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009322 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007548 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.027195 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023157 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.022422 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.015003 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014866 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013792 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.030623 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026359 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022871 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.033255 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.011890 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017510 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021130 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.015352 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.018082 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026359 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.021699 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012430 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.023028 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009717 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011308 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014379 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009059 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010890 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022871 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.033255 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012430 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.023028 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016971 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.007620 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007823 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011890 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009717 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.007620 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017510 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021130 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011308 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014379 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007823 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015352 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018082 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009059 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010890 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007548 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027195 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023157 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022422 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.015003 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014866 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.007443
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= 0.262410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220940 6.012074
2 0.262418 7.140765
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.097181668630697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1495 %
Double Excitation Contribution (+/-): 1.3597 % / 2.4907 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.835766 |
| 1 1 | 2 4 | 170 | | 0.411767 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.042246 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.045055 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.042246 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.045055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution (+/-): 1.4150 % / 1.8967 %
||T1||/||T2|| : 5.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.532490 |
| 2 2 | 2 1 | 226 | | 0.360891 |
| 2 2 | 3 1 | 227 | | 0.215471 |
| 3 3 | 1 1 | 256 | | 0.532490 |
| 3 3 | 2 1 | 257 | | 0.360891 |
| 3 3 | 3 1 | 258 | | 0.215471 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008929 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007994 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.012963 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.009590 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007662 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008634 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.014248 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014592 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.009410 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009842 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.010159 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.011039 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007383 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017123 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017938 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.012010 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.012505 |
| 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | -0.007397 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017222 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018902 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011234 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012344 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010433 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011497 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008254 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008782 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011658 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013586 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007639 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008878 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011275 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013090 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008104 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009206 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008929 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007994 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.012963 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.009590 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007662 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008634 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014248 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014592 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009410 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009842 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010159 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011039 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007383 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017123 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017938 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.012010 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012505 |
| 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007397 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017222 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018902 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011234 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012344 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010433 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011497 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008254 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008782 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011658 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013586 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007639 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008878 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011275 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013090 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008104 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009206 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025907 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022315 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021724 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014504 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014607 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013672 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007722 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028547 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024607 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.030443 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023308 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010901 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018369 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018806 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015037 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017368 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024607 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020504 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021525 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012924 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009162 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012859 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012283 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009172 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010689 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.030443 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023308 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021525 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012924 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016495 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007419 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010901 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009162 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018369 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018806 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012859 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012283 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007419 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015037 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017368 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009172 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010689 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025907 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022315 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021724 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014504 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014607 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013672 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.007279
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221087 6.016092
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221089 6.016141
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.138510873908146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2465 %
Double Excitation Contribution (+/-): 1.3156 % / 2.4379 %
||T1||/||T2|| : 5.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.835943 |
| 1 1 | 2 4 | 170 | | 0.411957 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041370 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044244 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041370 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.293763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070310063 5.6336002562
2 0.2838759645 7.7246579380
3 0.2899243366 7.8892425148
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.152568972503516
@@ 2 2 -107.075724014315171
@@ 2 3 -107.069675642227452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3100 %
Double Excitation Contribution : 10.6900 %
||T1||/||T2|| : 2.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.818906 |
| 1 2 | 2 1 | 126 | | 0.389710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.100841 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074941 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066970 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.091604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189008
Printed all double excitations greater than 0.065391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2414 %
Double Excitation Contribution : 9.7586 %
||T1||/||T2|| : 3.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.745021 |
| 2 1 | 2 4 | 95 | | 0.502789 |
| 2 1 | 3 4 | 96 | | 0.248987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063292 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078918 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.189991
Printed all double excitations greater than 0.062477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1434 %
Double Excitation Contribution : 9.8566 %
||T1||/||T2|| : 3.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.234283 |
| 1 2 | 3 1 | 127 | | 0.786178 |
| 1 2 | 4 1 | 128 | | 0.316411 |
| 1 2 | 7 1 | 131 | | -0.297752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.094261 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.068593 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.067880 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.083556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062791
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= 0.289924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207050 5.634129
2 0.283887 7.724959
3 0.289936 7.889554
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.069664184987914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3322 %
Double Excitation Contribution : 10.6678 %
||T1||/||T2|| : 2.8938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.819004 |
| 1 2 | 2 1 | 126 | | 0.389761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.100701 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074886 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066953 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.091445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189031
Printed all double excitations greater than 0.065323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2590 %
Double Excitation Contribution : 9.7410 %
||T1||/||T2|| : 3.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.745098 |
| 2 1 | 2 4 | 95 | | 0.502830 |
| 2 1 | 3 4 | 96 | | 0.249016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063248 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078794 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.190010
Printed all double excitations greater than 0.062421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1616 %
Double Excitation Contribution : 9.8384 %
||T1||/||T2|| : 3.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.234371 |
| 1 2 | 3 1 | 127 | | 0.786258 |
| 1 2 | 4 1 | 128 | | 0.316413 |
| 1 2 | 7 1 | 131 | | -0.297770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.094145 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.068550 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.067865 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.083425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062733
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= 0.283887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207081 5.634958
2 0.283908 7.725527
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.075692091863417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3665 %
Double Excitation Contribution : 10.6335 %
||T1||/||T2|| : 2.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.819174 |
| 1 2 | 2 1 | 126 | | 0.389825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.100486 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074804 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066930 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.091197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.189068
Printed all double excitations greater than 0.065218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2858 %
Double Excitation Contribution : 9.7142 %
||T1||/||T2|| : 3.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.745219 |
| 2 1 | 2 4 | 95 | | 0.502893 |
| 2 1 | 3 4 | 96 | | 0.249052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063180 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078603 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190038
Printed all double excitations greater than 0.062335
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207445 5.644868
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207444 5.644852
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.152155495270478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7676 %
Double Excitation Contribution : 10.2324 %
||T1||/||T2|| : 2.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.820879 |
| 1 2 | 2 1 | 126 | | 0.390628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.097917 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.073810 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066623 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.088229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.189492
Printed all double excitations greater than 0.063976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.289776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2057896635 5.5998216001
2 0.2824410675 7.6856124034
3 0.2867162558 7.8019461963
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.153810315312171
@@ 2 2 -107.077158911354161
@@ 2 3 -107.072883722999023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0244 %
Double Excitation Contribution (+/-): 1.2025 % / 2.7731 %
||T1||/||T2|| : 4.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.839402 |
| 1 2 | 2 1 | 126 | | 0.406316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.050910 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.043399 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.046831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4700 %
Double Excitation Contribution (+/-): 1.0506 % / 2.4794 %
||T1||/||T2|| : 5.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.748925 |
| 2 1 | 2 4 | 95 | | 0.516209 |
| 2 1 | 3 4 | 96 | | 0.264014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039515 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.039265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3772 %
Double Excitation Contribution (+/-): 1.1071 % / 2.5157 %
||T1||/||T2|| : 5.1578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.262811 |
| 1 2 | 3 1 | 127 | | 0.774004 |
| 1 2 | 4 1 | 128 | | 0.332944 |
| 1 2 | 7 1 | 131 | | -0.328935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.044622 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.041166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038067
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= 0.286716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205813 5.600450
2 0.282456 7.686018
3 0.286732 7.802373
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.072868051873968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0319 %
Double Excitation Contribution (+/-): 1.2000 % / 2.7681 %
||T1||/||T2|| : 4.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.839423 |
| 1 2 | 2 1 | 126 | | 0.406337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.050848 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.043336 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.046768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4756 %
Double Excitation Contribution (+/-): 1.0487 % / 2.4757 %
||T1||/||T2|| : 5.2320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.748965 |
| 2 1 | 2 4 | 95 | | 0.516222 |
| 2 1 | 3 4 | 96 | | 0.264001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039467 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.039217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3833 %
Double Excitation Contribution (+/-): 1.1049 % / 2.5117 %
||T1||/||T2|| : 5.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.262877 |
| 1 2 | 3 1 | 127 | | 0.774025 |
| 1 2 | 4 1 | 128 | | 0.332934 |
| 1 2 | 7 1 | 131 | | -0.328916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.044570 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.041115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038035
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= 0.282456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205835 5.601066
2 0.282471 7.686431
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.077128821561956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0428 %
Double Excitation Contribution (+/-): 1.1962 % / 2.7610 %
||T1||/||T2|| : 4.9265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.839483 |
| 1 2 | 2 1 | 126 | | 0.406357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.050761 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.043238 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.046674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4840 %
Double Excitation Contribution (+/-): 1.0457 % / 2.4702 %
||T1||/||T2|| : 5.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.749007 |
| 2 1 | 2 4 | 95 | | 0.516240 |
| 2 1 | 3 4 | 96 | | 0.264001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039396 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.039146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037502
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206134 5.609199
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206138 5.609298
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.153462068180346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2196 %
Double Excitation Contribution (+/-): 1.1335 % / 2.6470 %
||T1||/||T2|| : 5.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.839873 |
| 1 2 | 2 1 | 126 | | 0.406729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049364 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.041557 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038887
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.293763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070310063 5.6336002562
2 0.2838759645 7.7246579380
3 0.2899243366 7.8892425148
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.152568972503531
@@ 3 2 -107.075724014315171
@@ 3 3 -107.069675642227466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3100 %
Double Excitation Contribution : 10.6900 %
||T1||/||T2|| : 2.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.818906 |
| 1 3 | 2 1 | 142 | | 0.389710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.091604 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.100841 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074941 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189008
Printed all double excitations greater than 0.065391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2414 %
Double Excitation Contribution : 9.7586 %
||T1||/||T2|| : 3.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.745021 |
| 3 1 | 2 4 | 95 | | 0.502789 |
| 3 1 | 3 4 | 96 | | 0.248987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063292 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079981 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.189991
Printed all double excitations greater than 0.062477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1434 %
Double Excitation Contribution : 9.8566 %
||T1||/||T2|| : 3.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.234283 |
| 1 3 | 3 1 | 143 | | 0.786178 |
| 1 3 | 4 1 | 144 | | 0.316411 |
| 1 3 | 7 1 | 147 | | -0.297752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.083556 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.094261 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.068593 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.067880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062791
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= 0.289924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207050 5.634129
2 0.283887 7.724959
3 0.289936 7.889554
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.069664184987928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3322 %
Double Excitation Contribution : 10.6678 %
||T1||/||T2|| : 2.8938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.819004 |
| 1 3 | 2 1 | 142 | | 0.389761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.091445 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.100701 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074886 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189031
Printed all double excitations greater than 0.065323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2590 %
Double Excitation Contribution : 9.7410 %
||T1||/||T2|| : 3.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.745098 |
| 3 1 | 2 4 | 95 | | 0.502830 |
| 3 1 | 3 4 | 96 | | 0.249016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063248 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079860 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.190010
Printed all double excitations greater than 0.062421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1616 %
Double Excitation Contribution : 9.8384 %
||T1||/||T2|| : 3.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.234371 |
| 1 3 | 3 1 | 143 | | 0.786258 |
| 1 3 | 4 1 | 144 | | 0.316413 |
| 1 3 | 7 1 | 147 | | -0.297770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.083425 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.094145 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.068550 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.067865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062733
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= 0.283887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207081 5.634958
2 0.283908 7.725527
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.075692091863417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3665 %
Double Excitation Contribution : 10.6335 %
||T1||/||T2|| : 2.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.819174 |
| 1 3 | 2 1 | 142 | | 0.389825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.091197 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.100486 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074804 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.189068
Printed all double excitations greater than 0.065218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2858 %
Double Excitation Contribution : 9.7142 %
||T1||/||T2|| : 3.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.745219 |
| 3 1 | 2 4 | 95 | | 0.502893 |
| 3 1 | 3 4 | 96 | | 0.249052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063180 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079675 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190038
Printed all double excitations greater than 0.062335
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207445 5.644868
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207444 5.644852
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.152155495270492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7676 %
Double Excitation Contribution : 10.2324 %
||T1||/||T2|| : 2.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.820879 |
| 1 3 | 2 1 | 142 | | 0.390628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.088229 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.097917 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.073810 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.189492
Printed all double excitations greater than 0.063976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.289776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2057896635 5.5998216001
2 0.2824410675 7.6856124034
3 0.2867162558 7.8019461963
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.153810315312185
@@ 3 2 -107.077158911354161
@@ 3 3 -107.072883722999023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0244 %
Double Excitation Contribution (+/-): 1.2025 % / 2.7731 %
||T1||/||T2|| : 4.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.839402 |
| 1 3 | 2 1 | 142 | | 0.406316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.046831 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.050910 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.043399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4700 %
Double Excitation Contribution (+/-): 1.0506 % / 2.4794 %
||T1||/||T2|| : 5.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.748925 |
| 3 1 | 2 4 | 95 | | 0.516209 |
| 3 1 | 3 4 | 96 | | 0.264014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039265 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.039515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3772 %
Double Excitation Contribution (+/-): 1.1071 % / 2.5157 %
||T1||/||T2|| : 5.1578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.262811 |
| 1 3 | 3 1 | 143 | | 0.774004 |
| 1 3 | 4 1 | 144 | | 0.332944 |
| 1 3 | 7 1 | 147 | | -0.328935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.041166 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.044622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038067
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= 0.286716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205813 5.600450
2 0.282456 7.686018
3 0.286732 7.802373
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.072868051873982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0319 %
Double Excitation Contribution (+/-): 1.2000 % / 2.7681 %
||T1||/||T2|| : 4.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.839423 |
| 1 3 | 2 1 | 142 | | 0.406337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.046768 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.050848 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.043336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4756 %
Double Excitation Contribution (+/-): 1.0487 % / 2.4757 %
||T1||/||T2|| : 5.2320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.748965 |
| 3 1 | 2 4 | 95 | | 0.516222 |
| 3 1 | 3 4 | 96 | | 0.264001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039217 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.039467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3833 %
Double Excitation Contribution (+/-): 1.1049 % / 2.5117 %
||T1||/||T2|| : 5.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.262877 |
| 1 3 | 3 1 | 143 | | 0.774025 |
| 1 3 | 4 1 | 144 | | 0.332934 |
| 1 3 | 7 1 | 147 | | -0.328916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.041115 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.044570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038035
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= 0.282456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205835 5.601066
2 0.282471 7.686431
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.077128821561956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0428 %
Double Excitation Contribution (+/-): 1.1962 % / 2.7610 %
||T1||/||T2|| : 4.9265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.839483 |
| 1 3 | 2 1 | 142 | | 0.406357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.046674 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.050761 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.043238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4840 %
Double Excitation Contribution (+/-): 1.0457 % / 2.4702 %
||T1||/||T2|| : 5.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.749007 |
| 3 1 | 2 4 | 95 | | 0.516240 |
| 3 1 | 3 4 | 96 | | 0.264001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039146 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.039396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037502
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206134 5.609199
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206138 5.609298
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.153462068180360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2196 %
Double Excitation Contribution (+/-): 1.1335 % / 2.6470 %
||T1||/||T2|| : 5.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.839873 |
| 1 3 | 2 1 | 142 | | 0.406729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045110 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049364 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.041557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038887
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2670837354 7.2677181405
2 0.2683524262 7.3022409731
3 0.3421951724 9.3116043109
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.092516243404560
@@ 4 2 -107.091247552612359
@@ 4 3 -107.017404806421197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6959 %
Double Excitation Contribution : 10.3041 %
||T1||/||T2|| : 2.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.531499 |
| 2 3 | 2 1 | 97 | | 0.346107 |
| 3 2 | 1 1 | 65 | | 0.531499 |
| 3 2 | 2 1 | 66 | | 0.346107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.064438 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9016
Printed all single excitations greater than 0.189416
Printed all double excitations greater than 0.064200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8445 %
Double Excitation Contribution : 10.1555 %
||T1||/||T2|| : 2.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.534001 |
| 2 3 | 2 1 | 97 | | 0.344949 |
| 3 2 | 1 1 | 65 | | -0.534001 |
| 3 2 | 2 1 | 66 | | -0.344949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.064248 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.189573
Printed all double excitations greater than 0.063735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7008 %
Double Excitation Contribution : 10.2992 %
||T1||/||T2|| : 2.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.386273 |
| 2 3 | 2 1 | 97 | | 0.513827 |
| 3 2 | 1 1 | 65 | | -0.386218 |
| 3 2 | 2 1 | 66 | | 0.513753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013504 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024795 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.026016 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048143 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.013878 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034368 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.034252 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024372 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.023910 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044285 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029184 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.028340 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.014034 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025925 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.030531 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.034936 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.061048 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019864 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045597 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.042321 |
| 4 1 1 1 | 12 42 4 3 | 60 154 | 57754 | -0.012877 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017303 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.013512 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016941 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.026066 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029335 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014755 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020913 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018529 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024375 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.023914 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044292 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029188 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.028344 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.021202 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.015769 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.029431 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.021595 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.036072 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014814 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.037407 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.023223 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.026799 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025929 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.016728 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.022266 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016939 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.026062 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029331 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014753 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020910 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018527 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017687 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.028567 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033774 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.055658 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018524 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039277 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.034096 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013506 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024798 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.026020 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048150 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013880 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034373 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.034257 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.028571 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.033779 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.055666 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018527 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039283 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.034101 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.021199 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.015767 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.029427 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.021592 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.036067 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014812 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.037402 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.023219 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.026795 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019195 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015318 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.016731 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022269 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.014036 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017690 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.030536 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.034941 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.061057 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.019867 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045604 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.042327 |
| 2 1 3 1 | 11 56 1 4 | 106 224 | 66620 | -0.012879 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017305 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.013514 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019198 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189421
Printed all double excitations greater than 0.012837
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= 0.342195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267101 7.268197
2 0.268369 7.302698
3 0.342212 9.312061
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.017388040071523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7195 %
Double Excitation Contribution : 10.2805 %
||T1||/||T2|| : 2.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.531572 |
| 2 3 | 2 1 | 97 | | 0.346159 |
| 3 2 | 1 1 | 65 | | 0.531572 |
| 3 2 | 2 1 | 66 | | 0.346159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.064333 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9017
Printed all single excitations greater than 0.189441
Printed all double excitations greater than 0.064126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8687 %
Double Excitation Contribution : 10.1313 %
||T1||/||T2|| : 2.9783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.534074 |
| 2 3 | 2 1 | 97 | | 0.345003 |
| 3 2 | 1 1 | 65 | | -0.534074 |
| 3 2 | 2 1 | 66 | | -0.345003 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.064141 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9037
Printed all single excitations greater than 0.189598
Printed all double excitations greater than 0.063659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7266 %
Double Excitation Contribution : 10.2734 %
||T1||/||T2|| : 2.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.386340 |
| 2 3 | 2 1 | 97 | | 0.513896 |
| 3 2 | 1 1 | 65 | | -0.386285 |
| 3 2 | 2 1 | 66 | | 0.513822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013501 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024737 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.025946 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048057 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.013847 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034337 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.034241 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024303 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.023832 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044189 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029151 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.028328 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.014027 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025919 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.030456 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.034872 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.060953 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019834 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045561 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.042307 |
| 4 1 1 1 | 12 42 4 3 | 60 154 | 57754 | -0.012863 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017276 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.013501 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016900 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.026022 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029299 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014742 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020901 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018525 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024306 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.023836 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044196 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029155 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.028332 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.021142 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.015729 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.029371 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.021552 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.036021 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014794 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.037368 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.023205 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.026785 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025922 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.016668 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.022211 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016898 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.026018 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029295 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014740 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020898 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018522 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017684 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.028484 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033702 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.055553 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018491 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039238 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.034083 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013503 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024741 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.025950 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048064 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013849 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034342 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.034246 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.028488 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.033706 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.055561 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018493 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039244 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.034088 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.021139 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.015726 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.029367 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.021549 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.036015 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014792 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.037362 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.023201 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.026781 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019169 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015307 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.016671 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022214 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.014029 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017686 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.030461 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.034877 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.060962 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.019837 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045567 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.042313 |
| 2 1 3 1 | 11 56 1 4 | 106 224 | 66620 | -0.012865 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017279 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.013503 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019171 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189448
Printed all double excitations greater than 0.012821
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= 0.268369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267360 7.275223
2 0.268618 7.309468
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= 0.268618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267359 7.275213
2 0.268617 7.309449
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.090982644501537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0647 %
Double Excitation Contribution : 9.9353 %
||T1||/||T2|| : 3.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.532598 |
| 2 3 | 2 1 | 97 | | 0.346685 |
| 3 2 | 1 1 | 65 | | 0.532598 |
| 3 2 | 2 1 | 66 | | 0.346685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014483 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.018256 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032091 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035251 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062808 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020017 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046917 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012908 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.043881 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.012647 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031211 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033594 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057406 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018415 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040393 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.035481 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017945 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020654 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022936 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039691 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.013697 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030613 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026716 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.022055 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.036684 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014940 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038359 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.023357 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.027429 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026417 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031211 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033594 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057406 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018415 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040393 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.035481 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.013556 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.019508 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.014031 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.024808 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024205 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017311 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017285 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017945 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012690 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018877 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014414 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.013174 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.021470 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016009 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.029920 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.022055 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.036684 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014940 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038359 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023357 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.027429 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026417 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020372 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022171 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036186 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.013042 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026680 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.021059 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018877 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014414 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.013174 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014483 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.018256 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032091 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035251 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062808 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020017 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.046917 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012908 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.043881 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.012647 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020372 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022171 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036186 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.013042 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.026680 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.021059 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.013556 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.019508 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.014031 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.024808 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024205 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017311 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017285 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017403 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012690 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.021470 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.016009 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.029920 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020654 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022936 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039691 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.013697 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030613 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026716 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.189805
Printed all double excitations greater than 0.012608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2223 %
Double Excitation Contribution : 9.7777 %
||T1||/||T2|| : 3.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.535062 |
| 2 3 | 2 1 | 97 | | 0.345602 |
| 3 2 | 1 1 | 65 | | -0.535062 |
| 3 2 | 2 1 | 66 | | -0.345602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.062575 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.189971
Printed all double excitations greater than 0.062539
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267361 7.275263
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.092238973347591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0647 %
Double Excitation Contribution : 9.9353 %
||T1||/||T2|| : 3.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.532598 |
| 2 3 | 2 1 | 97 | | 0.346685 |
| 3 2 | 1 1 | 65 | | 0.532598 |
| 3 2 | 2 1 | 66 | | 0.346685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014483 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.018256 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032091 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035251 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062808 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020017 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046917 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012908 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.043881 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.012647 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031211 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033594 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057406 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018415 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040393 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.035481 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017945 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020654 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022936 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039691 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.013697 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030613 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026716 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.022055 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.036684 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014940 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038359 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.023357 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.027429 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026417 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031211 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033594 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057406 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018415 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040393 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.035481 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.013556 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.019508 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.014031 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.024808 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024205 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017311 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017285 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017945 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012690 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018877 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014414 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.013174 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.021470 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016009 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.029920 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.022055 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.036684 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014940 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038359 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023357 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.027429 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026417 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020372 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022171 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036186 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.013042 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026680 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.021059 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018877 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014414 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.013174 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014483 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.018256 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032091 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035251 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062808 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020017 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.046917 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012908 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.043881 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.012647 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020372 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022171 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036186 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.013042 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.026680 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.021059 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.013556 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.019508 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.014031 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.024808 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024205 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017311 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017285 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017403 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012690 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.021470 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.016009 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.029920 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020654 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022936 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039691 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.013697 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030613 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026716 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.189805
Printed all double excitations greater than 0.012608
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.346486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2656688775 7.2292178981
2 0.2682508662 7.2994773861
3 0.3419866048 9.3059288989
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.093931101325310
@@ 4 2 -107.091349112570597
@@ 4 3 -107.017613373977397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3796 %
Double Excitation Contribution (+/-): 0.9865 % / 2.6339 %
||T1||/||T2|| : 5.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.544910 |
| 2 3 | 2 1 | 97 | | 0.359493 |
| 2 3 | 3 1 | 98 | | 0.197129 |
| 3 2 | 1 1 | 65 | | 0.544910 |
| 3 2 | 2 1 | 66 | | 0.359493 |
| 3 2 | 3 1 | 67 | | 0.197129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009369 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016578 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018285 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032685 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010383 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024237 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022572 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.015577 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017089 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023818 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.029721 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009464 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017912 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020823 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015505 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018227 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007965 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009374 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010299 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011683 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020632 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015917 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013914 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010967 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011698 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017726 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019280 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007860 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017873 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020011 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010680 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012140 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011993 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014173 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011479 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013607 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015577 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017089 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029720 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009464 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020823 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018227 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009432 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010552 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011906 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013212 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011214 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012787 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008143 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009106 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009046 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007965 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009374 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009414 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007613 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.011184 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011620 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008287 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008624 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014957 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015915 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010967 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011698 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017726 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.019280 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007860 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017873 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.020011 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010680 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012140 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011993 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014173 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011479 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013607 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009410 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010849 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012908 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018511 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011542 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013782 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009144 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010926 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009414 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007613 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009369 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016578 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018285 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032685 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010383 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024237 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022572 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009410 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010849 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018511 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013782 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010926 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009432 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010552 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011906 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.013212 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011214 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012787 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008143 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009106 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009046 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007848 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011184 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011620 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008287 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008624 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014957 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015915 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010299 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011683 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020632 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015917 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013914 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023818 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012908 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007848 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017912 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011542 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015505 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.007611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2719 %
Double Excitation Contribution (+/-): 1.0219 % / 2.7062 %
||T1||/||T2|| : 5.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.552691 |
| 2 3 | 2 1 | 97 | | 0.356652 |
| 3 2 | 1 1 | 65 | | -0.552689 |
| 3 2 | 2 1 | 66 | | -0.356651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009513 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.017263 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018918 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033522 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010679 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024740 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022971 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015881 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017429 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024707 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.030278 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009646 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018580 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021165 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015971 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.018471 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007898 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009295 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010916 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012083 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020913 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015970 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013873 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.011169 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011904 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.018028 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019592 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007980 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018167 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020330 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010828 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012310 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012176 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014388 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011634 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013793 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015881 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017429 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.030278 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009646 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021165 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018471 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009424 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010530 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011876 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013157 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011157 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012713 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008095 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009050 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008981 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007898 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009295 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009682 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011408 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011845 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008450 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008783 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.015238 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.016196 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.011169 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011904 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.018028 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.019592 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007980 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018167 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.020330 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010828 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012310 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012176 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014388 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011634 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013793 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009427 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010898 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.013226 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018504 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011880 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013741 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009254 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010787 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009682 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009513 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.017263 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018918 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033522 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010679 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024740 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022971 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009427 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010898 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018504 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013741 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010787 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.009424 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.010530 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011876 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013157 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.011157 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012713 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008095 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009050 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008981 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011408 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011845 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008450 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008783 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.015238 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.016196 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010916 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012083 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020913 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015970 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013873 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024707 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.013226 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018580 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011880 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015971 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.007723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0071 %
Double Excitation Contribution (+/-): 1.2568 % / 2.7360 %
||T1||/||T2|| : 4.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.405638 |
| 2 3 | 2 1 | 97 | | 0.525576 |
| 3 2 | 1 1 | 65 | | -0.405958 |
| 3 2 | 2 1 | 66 | | 0.526005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012824 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014165 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025408 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018160 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017983 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.012175 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.027176 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013690 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023173 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023472 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010572 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014345 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015507 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012843 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014880 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011180 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013277 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016061 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017116 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.031098 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009847 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023209 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.021661 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008775 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008601 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008868 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012777 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013684 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013961 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015396 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009374 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010976 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008138 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009734 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012165 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013679 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023453 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015494 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014868 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010425 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010889 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | (-) 66042 | 0.008158 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.014055 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.015088 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.010105 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.011109 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.016731 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.018497 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016960 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019143 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.010393 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.011885 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011556 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013709 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011171 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013266 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008880 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.008771 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.011328 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.011699 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008607 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008875 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012787 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013695 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013972 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015408 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009381 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010985 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008145 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009742 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009049 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015654 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015785 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024953 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.028264 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008948 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016970 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019912 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.014828 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.017452 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012813 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014154 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025388 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018146 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017968 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.027154 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015641 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015772 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.028241 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008941 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019896 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.017438 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010434 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010898 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | (-) 57176 | 0.008164 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.014066 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.015100 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.010113 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.011118 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.016745 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.018512 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016974 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019158 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.010401 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.011895 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011566 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013720 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009756 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008873 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008764 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011319 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011689 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009042 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016048 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017101 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.031073 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009839 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023190 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.021643 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023155 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024933 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010563 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008768 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009748 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014334 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016956 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012833 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.014815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.007993
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= 0.341987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265694 7.229897
2 0.268279 7.300247
3 0.342020 9.306826
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.017580396648484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3887 %
Double Excitation Contribution (+/-): 0.9838 % / 2.6275 %
||T1||/||T2|| : 5.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.544925 |
| 2 3 | 2 1 | 97 | | 0.359543 |
| 2 3 | 3 1 | 98 | | 0.197110 |
| 3 2 | 1 1 | 65 | | 0.544925 |
| 3 2 | 2 1 | 66 | | 0.359542 |
| 3 2 | 3 1 | 67 | | 0.197110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009365 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016536 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018244 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032628 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010366 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024215 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022561 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.015534 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017048 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023764 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.029663 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009446 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017888 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020802 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015493 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018216 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007962 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009371 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010277 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011662 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020604 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015906 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013910 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010943 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011675 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017696 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019251 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007849 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017849 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019987 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010668 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012128 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011983 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014162 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011472 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013600 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015534 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017048 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029663 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009446 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020802 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018216 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009415 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010535 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011890 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013196 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011203 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012775 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008136 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009099 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009041 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007962 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009371 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009406 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007609 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.011151 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011588 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008265 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008603 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014923 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015881 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010943 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011675 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017696 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.019251 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007849 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017849 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019987 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010668 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012128 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011983 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014162 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011472 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013600 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009388 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010826 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012883 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018483 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011529 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013771 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009138 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010921 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009406 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007609 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009365 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016536 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018244 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032628 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010366 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024215 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022561 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009388 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010826 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018483 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013771 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010921 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009415 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010535 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011890 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.013196 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011203 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012775 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008136 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009099 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009041 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007841 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011151 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011588 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008265 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008603 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014923 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015881 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010277 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011662 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020604 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015906 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013910 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023764 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012883 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007841 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017888 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011529 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015493 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.007601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2811 %
Double Excitation Contribution (+/-): 1.0192 % / 2.6997 %
||T1||/||T2|| : 5.0882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.552723 |
| 2 3 | 2 1 | 97 | | 0.356678 |
| 3 2 | 1 1 | 65 | | -0.552721 |
| 3 2 | 2 1 | 66 | | -0.356678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009508 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.017223 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018877 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033464 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010662 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024719 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022959 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015837 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017387 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024652 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.030221 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009628 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018556 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021144 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015959 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.018461 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007895 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009292 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010896 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012063 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020885 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015959 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013868 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.011145 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011880 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017999 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019563 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007969 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018143 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020306 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010817 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012299 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012166 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014377 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011628 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013786 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015837 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017387 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.030221 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009628 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021144 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018461 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009407 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010513 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011860 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013141 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011146 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012702 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008088 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009043 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008975 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007895 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009292 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009676 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011375 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011812 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008428 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008762 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.015205 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.016163 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.011145 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011880 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.017999 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.019563 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007969 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018143 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.020306 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010817 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012299 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012166 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014377 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011627 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013786 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009405 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010877 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.013200 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018476 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011867 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013730 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009249 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010783 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009676 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009508 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.017223 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018877 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033464 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010662 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024719 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022959 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009405 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010877 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018476 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013730 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010783 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.009407 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.010513 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011860 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013141 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.011146 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012702 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008088 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009043 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008975 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011375 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011812 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008428 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008762 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.015205 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.016163 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010896 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012063 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020885 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015959 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013868 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024652 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.013200 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018556 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011867 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015959 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.007714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0183 %
Double Excitation Contribution (+/-): 1.2529 % / 2.7287 %
||T1||/||T2|| : 4.9107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.405702 |
| 2 3 | 2 1 | 97 | | 0.525587 |
| 3 2 | 1 1 | 65 | | -0.406022 |
| 3 2 | 2 1 | 66 | | 0.526015 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012789 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014134 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025358 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018144 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017974 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.012137 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.027103 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013656 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023126 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023422 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010550 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014331 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015489 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012835 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014871 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011174 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013270 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016026 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017079 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.031046 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009830 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023188 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.021649 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008762 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008581 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008850 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012756 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013663 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013942 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015378 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009366 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010968 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008134 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009729 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012127 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013645 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023404 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015477 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014859 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010397 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010861 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | (-) 66042 | 0.008139 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.014027 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.015058 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.010084 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.011088 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.016707 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.018470 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016940 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019121 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.010382 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.011873 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011547 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013698 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011165 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013259 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008850 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.008744 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.011302 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.011672 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008588 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008857 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012766 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013673 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013953 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015390 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009374 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010977 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008141 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009737 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009044 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015617 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015747 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024903 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.028213 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008932 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016949 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019892 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.014817 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.017442 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012779 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014123 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025338 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018130 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017960 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.027081 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015604 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015734 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.028190 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008925 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019876 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.017427 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010406 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010870 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | (-) 57176 | 0.008146 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.014038 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.015071 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.010093 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.011097 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.016720 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.018485 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016953 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019136 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.010391 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.011883 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011556 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013709 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009744 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008843 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008737 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011293 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011663 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009036 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016013 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017065 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.031020 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009821 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023169 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.021632 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023107 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024883 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010542 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008755 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009736 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014319 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016935 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012825 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.014805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.007982
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= 0.268279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265888 7.235170
2 0.268513 7.306615
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= 0.268513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265890 7.235243
2 0.268516 7.306688
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.091084112730641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5333 %
Double Excitation Contribution (+/-): 0.9399 % / 2.5268 %
||T1||/||T2|| : 5.2769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.545236 |
| 2 3 | 2 1 | 97 | | 0.359685 |
| 2 3 | 3 1 | 98 | | 0.197734 |
| 3 2 | 1 1 | 65 | | 0.545236 |
| 3 2 | 2 1 | 66 | | 0.359686 |
| 3 2 | 3 1 | 67 | | 0.197734 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009329 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015885 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017616 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031784 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010082 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023880 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022432 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014777 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016329 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022900 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028721 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009127 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017524 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020433 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015359 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018085 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007915 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009323 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009888 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011297 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020111 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015703 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013835 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010518 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011289 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017189 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018787 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007656 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017469 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019626 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010501 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011965 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011856 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014035 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011405 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013532 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014777 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016329 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028721 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009127 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020433 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018085 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009056 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010222 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011583 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012922 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010985 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012569 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008023 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008992 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007507 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008970 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007915 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009323 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009270 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007568 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010507 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011037 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007829 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008228 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014313 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015339 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010518 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011289 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017189 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.018787 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007656 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017469 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019626 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010501 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.011965 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011856 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014035 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011405 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013532 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008942 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010419 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012442 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017943 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011314 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013549 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009061 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010848 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009270 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007568 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009329 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015885 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017616 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031784 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010082 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023880 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022432 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008942 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010419 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017943 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013549 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010848 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009056 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010222 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011583 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012922 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010985 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012569 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008023 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008992 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007507 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008970 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007703 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010507 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011037 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007829 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008228 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014313 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015339 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009888 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011297 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020111 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015703 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013835 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022900 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012442 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007703 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017524 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011314 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015359 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.007448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4280 %
Double Excitation Contribution (+/-): 0.9732 % / 2.5988 %
||T1||/||T2|| : 5.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.553025 |
| 2 3 | 2 1 | 97 | | 0.356927 |
| 3 2 | 1 1 | 65 | | -0.553025 |
| 3 2 | 2 1 | 66 | | -0.356927 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009471 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016651 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018287 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.032619 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010383 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024377 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022826 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015077 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016663 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023763 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029267 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009303 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018179 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020766 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015819 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.018325 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007848 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009245 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010595 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011745 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020412 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015761 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013798 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010706 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011483 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017477 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019085 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007771 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017752 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019934 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010645 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012131 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012034 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014245 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011557 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013715 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015077 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016663 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029267 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009303 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020766 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018325 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009045 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010198 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011551 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012866 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010928 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012496 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007974 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008937 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008905 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007848 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009245 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009562 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010710 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011244 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.007979 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008376 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.014576 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.015604 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010706 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011483 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.017477 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.019085 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007771 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017752 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019934 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010645 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012131 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012034 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014245 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011557 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013715 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008971 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010485 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012759 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017949 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011652 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013511 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009172 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010713 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009562 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009471 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016651 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018287 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032619 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010383 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024377 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022826 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008971 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010485 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017949 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013511 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010713 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.009045 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.010198 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011551 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012866 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010928 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012496 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007974 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008937 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008905 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010710 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011244 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007979 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008376 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014576 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015604 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010595 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011745 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020412 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015761 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013798 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023763 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012759 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018179 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011652 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015819 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.007560
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265898 7.235453
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.093701977616021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5373 %
Double Excitation Contribution (+/-): 0.9387 % / 2.5239 %
||T1||/||T2|| : 5.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.545247 |
| 2 3 | 2 1 | 97 | | 0.359702 |
| 2 3 | 3 1 | 98 | | 0.197733 |
| 3 2 | 1 1 | 65 | | 0.545247 |
| 3 2 | 2 1 | 66 | | 0.359702 |
| 3 2 | 3 1 | 67 | | 0.197733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009328 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015868 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017599 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031759 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010073 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023867 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022427 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014757 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016310 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022874 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028697 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009118 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017511 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020423 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015354 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018081 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007913 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009321 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009877 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011286 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020096 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015696 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013832 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010507 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011278 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017177 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018775 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007651 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017458 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019615 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010496 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011960 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011852 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014030 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011402 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013529 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014757 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016310 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028697 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009118 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020423 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018081 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009048 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010213 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011576 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012913 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010979 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012563 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008020 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008989 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007504 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008967 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007913 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009321 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009265 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007566 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010492 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011022 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007819 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008218 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014299 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015325 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010507 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011278 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017177 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.018775 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007651 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017458 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019615 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010496 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.011960 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011852 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014030 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011402 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013529 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008930 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010409 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012429 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017929 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011307 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013544 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009058 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010846 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009265 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007566 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009328 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015868 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017599 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031759 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010073 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023867 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022427 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008930 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010409 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017929 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013544 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010846 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009048 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010213 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011576 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012913 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010979 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012563 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008020 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008989 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007504 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008967 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007701 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010492 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011022 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007819 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008218 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014299 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015325 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009877 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011286 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020096 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015696 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013832 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022874 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012429 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007701 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017511 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011307 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015354 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.007443
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9736232209
Total MP2 energy: -107.3493421424
Total CC2 energy: -107.3546812478
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1882103 | 5.12146 | 41307.381 | 90.90 |
| ^1A1 | 2 | 0.2327944 | 6.33466 | 51092.456 | 91.11 |
| ^1A1 | 3 | 0.2357214 | 6.41431 | 51734.865 | 89.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1868932 | 5.08562 | 41018.319 | 96.56 |
| ^3A1 | 2 | 0.2299086 | 6.25613 | 50459.096 | 96.83 |
| ^3A1 | 3 | 0.2323405 | 6.32231 | 50992.838 | 96.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1710900 | 4.65560 | 37549.920 | 90.66 |
| ^1B1 | 2 | 0.2501783 | 6.80770 | 54907.779 | 91.08 |
| ^1B1 | 3 | 0.2534356 | 6.89633 | 55622.684 | 91.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1707736 | 4.64699 | 37480.471 | 96.50 |
| ^3B1 | 2 | 0.2495881 | 6.79164 | 54778.256 | 96.68 |
| ^3B1 | 3 | 0.2513879 | 6.84061 | 55173.272 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1710900 | 4.65560 | 37549.920 | 90.66 |
| ^1B2 | 2 | 0.2501783 | 6.80770 | 54907.779 | 91.08 |
| ^1B2 | 3 | 0.2534356 | 6.89633 | 55622.684 | 91.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1707736 | 4.64699 | 37480.471 | 96.50 |
| ^3B2 | 2 | 0.2495881 | 6.79164 | 54778.256 | 96.68 |
| ^3B2 | 3 | 0.2513879 | 6.84061 | 55173.272 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2327945 | 6.33466 | 51092.477 | 90.75 |
| ^1A2 | 2 | 0.2340100 | 6.36773 | 51359.249 | 91.01 |
| ^1A2 | 3 | 0.2999049 | 8.16083 | 65821.509 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2323389 | 6.32226 | 50992.505 | 96.69 |
| ^3A2 | 2 | 0.2338489 | 6.36335 | 51323.904 | 96.56 |
| ^3A2 | 3 | 0.2999054 | 8.16084 | 65821.633 | 96.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1664709705
2 ^1A1 -107.1218868850
3 ^1A1 -107.1189598572
1 ^3A1 -107.1677880323
2 ^3A1 -107.1247726895
3 ^3A1 -107.1223407784
1 ^1B1 -107.1835912212
2 ^1B1 -107.1045029957
3 ^1B1 -107.1012456494
1 ^3B1 -107.1839076541
2 ^3B1 -107.1050931447
3 ^3B1 -107.1032933216
1 ^1B2 -107.1835912212
2 ^1B2 -107.1045029957
3 ^1B2 -107.1012456494
1 ^3B2 -107.1839076541
2 ^3B2 -107.1050931447
3 ^3B2 -107.1032933216
1 ^1A2 -107.1218867913
2 ^1A2 -107.1206712870
3 ^1A2 -107.0547763849
1 ^3A2 -107.1223422978
2 ^3A2 -107.1208323311
3 ^3A2 -107.0547758190
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.3546812478
Total CCSD energy: -107.3476849498
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2302298 | 6.26487 | 50529.598 | 95.01 |
| ^1A1 | 2 | 0.2713815 | 7.38467 | 59561.358 | 95.00 |
| ^1A1 | 3 | 0.2846925 | 7.74688 | 62482.778 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2255775 | 6.13828 | 49508.547 | 98.34 |
| ^3A1 | 2 | 0.2645990 | 7.20010 | 58072.761 | 98.44 |
| ^3A1 | 3 | 0.2689915 | 7.31963 | 59036.804 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2130830 | 5.79828 | 46766.319 | 94.91 |
| ^1B1 | 2 | 0.2882413 | 7.84344 | 63261.650 | 95.03 |
| ^1B1 | 3 | 0.2937633 | 7.99371 | 64473.589 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2108688 | 5.73803 | 46280.358 | 98.30 |
| ^3B1 | 2 | 0.2858375 | 7.77803 | 62734.075 | 98.37 |
| ^3B1 | 3 | 0.2897758 | 7.88520 | 63598.445 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2130830 | 5.79828 | 46766.319 | 94.91 |
| ^1B2 | 2 | 0.2882413 | 7.84344 | 63261.650 | 95.03 |
| ^1B2 | 3 | 0.2937633 | 7.99371 | 64473.589 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2108688 | 5.73803 | 46280.358 | 98.30 |
| ^3B2 | 2 | 0.2858375 | 7.77803 | 62734.075 | 98.37 |
| ^3B2 | 3 | 0.2897758 | 7.88520 | 63598.445 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2713816 | 7.38467 | 59561.382 | 94.86 |
| ^1A2 | 2 | 0.2725536 | 7.41656 | 59818.592 | 95.07 |
| ^1A2 | 3 | 0.3468741 | 9.43893 | 76130.074 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2689891 | 7.31956 | 59036.272 | 98.37 |
| ^3A2 | 2 | 0.2722616 | 7.40862 | 59754.519 | 98.31 |
| ^3A2 | 3 | 0.3464856 | 9.42835 | 76044.799 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1174551611
2 ^1A1 -107.0763034302
3 ^1A1 -107.0629924616
1 ^3A1 -107.1221074097
2 ^3A1 -107.0830859776
3 ^3A1 -107.0786934775
1 ^1B1 -107.1346019185
2 ^1B1 -107.0594436612
3 ^1B1 -107.0539216626
1 ^3B1 -107.1368161226
2 ^3B1 -107.0618474705
3 ^3B1 -107.0579091118
1 ^1B2 -107.1346019185
2 ^1B2 -107.0594436612
3 ^1B2 -107.0539216626
1 ^3B2 -107.1368161226
2 ^3B2 -107.0618474705
3 ^3B2 -107.0579091118
1 ^1A2 -107.0763033232
2 ^1A2 -107.0751313869
3 ^1A2 -107.0008108087
1 ^3A2 -107.0786958991
2 ^3A2 -107.0754233279
3 ^3A2 -107.0011993502
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.3476849498
Total CC3 energy: -107.3595999788
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2240471 | 6.09663 | 49172.654 | 89.83 |
| ^1A1 | 2 | 0.2673613 | 7.27527 | 58679.026 | 90.41 |
| ^1A1 | 3 | 0.2761689 | 7.51494 | 60612.062 | 88.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2210891 | 6.01614 | 48523.449 | 96.25 |
| ^3A1 | 2 | 0.2624183 | 7.14077 | 57594.161 | 96.69 |
| ^3A1 | 3 | 0.2658992 | 7.23548 | 58358.118 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2074445 | 5.64485 | 45528.801 | 89.77 |
| ^1B1 | 2 | 0.2839079 | 7.72553 | 62310.578 | 90.29 |
| ^1B1 | 3 | 0.2899358 | 7.88955 | 63633.551 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2061379 | 5.60930 | 45242.042 | 96.22 |
| ^3B1 | 2 | 0.2824712 | 7.68643 | 61995.253 | 96.48 |
| ^3B1 | 3 | 0.2867319 | 7.80237 | 62930.383 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2074445 | 5.64485 | 45528.801 | 89.77 |
| ^1B2 | 2 | 0.2839079 | 7.72553 | 62310.578 | 90.29 |
| ^1B2 | 3 | 0.2899358 | 7.88955 | 63633.551 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2061379 | 5.60930 | 45242.042 | 96.22 |
| ^3B2 | 2 | 0.2824712 | 7.68643 | 61995.253 | 96.48 |
| ^3B2 | 3 | 0.2867319 | 7.80237 | 62930.383 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2673610 | 7.27526 | 58678.958 | 90.06 |
| ^1A2 | 2 | 0.2686173 | 7.30945 | 58954.690 | 90.22 |
| ^1A2 | 3 | 0.3422119 | 9.31206 | 75106.838 | 89.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2658980 | 7.23545 | 58357.865 | 96.54 |
| ^3A2 | 2 | 0.2685159 | 7.30669 | 58932.420 | 96.43 |
| ^3A2 | 3 | 0.3420196 | 9.30683 | 75064.621 | 96.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1355528820
2 ^1A1 -107.0922386607
3 ^1A1 -107.0834311016
1 ^3A1 -107.1385108739
2 ^3A1 -107.0971816686
3 ^3A1 -107.0937008243
1 ^1B1 -107.1521554953
2 ^1B1 -107.0756920919
3 ^1B1 -107.0696641850
1 ^3B1 -107.1534620682
2 ^3B1 -107.0771288216
3 ^3B1 -107.0728680519
1 ^1B2 -107.1521554953
2 ^1B2 -107.0756920919
3 ^1B2 -107.0696641850
1 ^3B2 -107.1534620682
2 ^3B2 -107.0771288216
3 ^3B2 -107.0728680519
1 ^1A2 -107.0922389733
2 ^1A2 -107.0909826445
3 ^1A2 -107.0173880401
1 ^3A2 -107.0937019776
2 ^3A2 -107.0910841127
3 ^3A2 -107.0175803966
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 58646.027 14703.319
Date and time (Linux) : Thu Jan 23 11:37:39 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 17 minutes 34 seconds
Total wall time used in DALTON: 4 hours 5 minutes 6 seconds
Date and time (Linux) : Thu Jan 23 11:37:39 2020
Host name : nazare089.cluster
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